RMG Model Comparison


Common Species (39)

Model 1

Model 2

StructureSMILESMW (g/mol)
N#N 28.01
-1. N2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.95 7.08 7.83 8.32
-1. N2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 45.79 6.96 7.07 7.81 8.31
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C 16.04
-1. CH4
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.83 44.54 8.55 11.11 17.59 21.61
1. CH4(1)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[O][O] 32.00
-1. O2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.03 7.02 7.43 8.34 8.74
2. O2(2)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
O 18.02
-1. H2O
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.80 45.13 8.03 8.42 9.87 11.30
3. H2O(3)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.80 45.08 8.04 8.39 9.77 11.02
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH] 13.02
-1. CH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.77 43.74 6.97 7.03 7.71 8.56
5. CH(5)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
142.40 43.74 6.97 7.03 7.71 8.57
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[H] 1.01
-1. H
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
6. H(6)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[O] 16.00
-1. O
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.55 38.49 5.23 5.08 5.00 4.98
7. O(7)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[OH] 17.01
-1. OH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.97 43.90 7.16 7.05 7.34 7.87
8. OH(8)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[H][H] 2.02
-1. H2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 31.23 6.90 7.00 7.21 7.71
9. H2(9)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 31.23 6.92 6.97 7.22 7.72
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[O]O 33.01
-1. HO2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.00 54.75 8.35 9.47 11.38 12.48
12. HO2(12)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.94 54.75 8.35 9.47 11.38 12.48
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
OO 34.01
-1. H2O2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.48 56.05 10.15 11.98 14.93 16.61
13. H2O2(13)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.48 56.05 10.15 11.99 14.95 16.59
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[C-]#[O+] 28.01
-1. CO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.42 47.24 6.97 7.12 7.93 8.42
14. CO(14)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.31 47.20 6.95 7.13 7.86 8.35
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
O=C=O 44.01
-1. CO2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.05 51.09 8.90 10.66 12.98 13.96
15. CO2(15)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.05 51.09 8.90 10.66 12.98 13.92
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=O 29.02
-1. HCO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.04 53.61 8.27 9.24 11.49 12.59
16. HCO(16)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.11 53.60 8.30 9.29 11.66 12.94
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2] 14.03
-1. CH2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.77 46.46 8.38 9.08 10.66 11.87
17. CH2(T)(17)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.56 46.64 8.34 8.91 10.50 11.68
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH3] 15.03
-1. CH3
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.11 46.36 9.20 10.75 14.08 16.29
18. CH3(18)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.06 46.36 9.20 10.75 14.09 16.25
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=O 30.03
-1. CH2O
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.95 52.28 8.47 10.44 14.82 17.01
19. CH2O(19)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.09 52.28 8.47 10.44 14.82 16.93
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=C=O 41.03
-1. HCCO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.60 13.89 16.67 17.96
20. HCCO(20)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.61 58.89 11.97 14.21 16.93 18.27
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[C]#C 25.03
-1. C2H
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.32 50.98 10.05 10.88 12.66 14.10
21. C2H(21)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.77 50.97 10.05 10.88 12.56 13.88
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C#C 26.04
-1. C2H2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.54 48.01 10.55 13.08 16.23 18.17
22. C2H2(22)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.54 48.01 10.55 13.08 16.23 18.14
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[C]=C 26.04
-1. H2CC
H298 S298 Cp300 Cp500 Cp1000 Cp1500
99.13 52.82 10.20 12.09 15.19 16.95
23. H2CC(23)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
98.53 52.82 10.20 12.09 15.19 16.95
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2] 14.03
-1. CH2*
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.75 45.22 8.08 8.66 10.57 11.90
24. CH2(S)(24)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
CO 32.04
-1. CH3OH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.03 57.31 10.55 14.23 21.43 25.20
25. CH3OH(25)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.04 57.51 10.29 14.07 21.38 25.07
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C[O] 31.03
-1. CH3O
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.02 55.99 10.20 13.86 19.70 22.25
26. CH3O(26)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.02 55.99 10.20 13.86 19.70 22.25
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=C=O 42.04
-1. CH2CO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.85 57.81 12.40 15.68 20.25 22.55
27. CH2CO(27)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.61 60.09 12.40 15.68 20.25 22.49
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=C 27.05
-1. C2H3
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.64 55.90 10.24 13.71 19.07 21.82
28. C2H3(28)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.88 55.84 10.09 13.46 18.78 21.51
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=C 28.05
-1. C2H4
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.55 52.41 10.29 14.89 22.49 26.31
29. C2H4(29)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.55 52.41 10.29 14.89 22.49 26.19
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
CC 30.07
-1. C2H6
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.04 54.78 12.60 18.58 29.32 34.88
30. C2H6(30)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.04 54.78 12.60 18.58 29.32 34.71
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C[CH2] 29.06
-1. C2H5
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.36 59.06 12.11 17.08 25.78 30.30
31. C2H5(31)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.61 58.07 12.16 17.13 25.79 30.17
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2]O 31.03
-1. CH2OH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.06 58.35 11.36 14.17 18.44 20.59
32. CH2OH(32)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.06 58.35 11.36 14.17 18.44 20.59
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C[C]=O 43.04
-1. CH3CO
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.39 63.92 12.18 16.26 22.59 25.24
33. CH3CO(33)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.46 63.92 12.18 16.30 23.20 26.34
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
CC[O] 45.06
-1. CH3CH2O
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.59 19.54 29.20 33.77
49. C2H5O(49)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.74 65.14 15.23 21.58 31.35 35.96
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2]CC 43.09
-1. nC3H7
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.11 25.39 38.13 44.23
93. C3H7(93)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.27 69.30 17.34 25.19 37.69 44.27
DIFFERENT THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=CC 41.07
-1. CH3CHCH
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.39 22.01 31.90 36.80
167. C3H5(167)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.05 64.88 15.27 21.30 30.80 35.73
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C#CC 40.06
-1. pC3H4
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.32 59.34 14.57 19.70 27.71 31.71
199. C#CC(199)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.28 58.99 14.38 19.49 27.40 31.65
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=[C]C 41.07
-1. CH3CCH2
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.57 21.93 31.88 36.82
201. C3H5(201)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.50 65.41 15.12 20.98 30.75 35.70
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH2]C=C 41.07
-1. aC3H5
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.22 22.29 32.12 36.75
202. C3H5(202)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.59 61.54 14.92 21.87 31.53 36.63
IDENTICAL THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
[CH]=C=C 39.06
-1. C3H3
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.69 61.33 15.56 19.55 24.81 27.54
635. C3H3(635)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.20 60.62 14.91 18.97 24.34 27.33
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.
StructureSMILESMW (g/mol)
C=C=C 40.06
-1. aC3H4
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.63 58.17 14.13 19.78 27.99 31.90
718. C3H4(718)
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.07 59.34 13.99 19.55 27.58 31.83
SIMILAR THERMO WAS FOUND FOR THIS SPECIES.

Model 1: Unique Species (77)

IndexStructureLabelSMILESMW (g/mol)
-1. AR AR [Ar] 39.88
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.97 4.97 4.97 4.97
-1. C C [C] 12.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.29 37.78 4.98 4.97 4.97 4.97
-1. HCCOH HCCOH C#CO 42.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.98 17.05 21.01 23.26
-1. CH3CHO CH3CHO CC=O 44.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.72 63.08 13.27 18.29 26.91 30.96
-1. cC3H4 cC3H4 C1=CC1 40.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.74 19.20 27.98 31.87
-1. C3H6 C3H6 C=CC 42.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.46 22.73 34.53 40.14
-1. iC3H7 iC3H7 C[CH]C 43.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.89 23.86 37.36 43.83
-1. C3H8 C3H8 CCC 44.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.68 26.87 41.74 48.84
-1. C2H3CHO C2H3CHO C=CC=O 56.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.30 23.20 33.34 37.74
-1. C4H2 C4H2 C#CC#C 50.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.72 21.89 26.60 29.00
-1. C4H4 C4H4 C#CC=C 52.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.70 24.30 33.14 37.47
-1. C4H6 C4H6 C=CC=C 54.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.33 27.34 40.48 46.76
-1. C4H612 C4H612 C=C=CC 54.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.30 27.46 40.00 45.59
-1. C4H7 C4H7 [CH2]CC=C 55.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.19 30.35 43.66 50.25
-1. C4H81 C4H81 C=CCC 56.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.51 30.79 46.85 55.10
-1. H2C4O H2C4O C=C=C=C=O 66.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.26 24.11 30.61 33.66
-1. C5H4O C5H4O O=C1C=CC=C1 80.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.20 69.30 19.45 29.19 42.23 47.76
-1. C5H4OH C5H4OH OC1=CC=C[CH]1 81.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.90 74.08 22.98 34.51 47.58 52.86
-1. C5H5 C5H5 [CH]1C=CC=C1 65.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.40 29.08 41.58 47.82
-1. C5H6 C5H6 C1=CCC=C1 66.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.10 65.51 18.13 30.13 45.87 52.36
-1. C6H2 C6H2 C#CC#CC#C 74.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.00 30.69 37.07 40.14
-1. C6H3 C6H3 [CH]=CC#CC#C 75.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.94 32.30 41.10 44.94
-1. l-C6H4 l-C6H4 C#CC#CC=C 76.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.22 33.96 44.79 49.54
-1. C6H5O C6H5O [O]c1ccccc1 93.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.90 74.53 23.48 36.10 51.29 57.24
-1. C6H5OH C6H5OH Oc1ccccc1 94.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.91 38.62 55.57 62.38
-1. C2O C2O [C]=C=O 40.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
69.56 55.83 10.32 11.73 13.66 14.62
-1. CH2CHCO CH2CHCO C=C[C]=O 55.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.30 64.41 15.00 20.50 28.64 32.35
-1. CH3CHOCH2 CH3CHOCH2 CC1CO1 58.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.47 26.50 39.88 45.82
-1. CH3CH2CHO CH3CH2CHO CCC=O 58.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.03 26.78 39.24 45.34
-1. CH3COCH3 CH3COCH3 CC(C)=O 58.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.90 70.66 17.81 25.70 38.76 44.85
-1. CH2CHO CH2CHO [CH2]C=O 43.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.18 16.96 23.35 26.35
-1. CH2OCH CH2OCH [CH]1CO1 43.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.19 16.68 23.99 27.26
-1. CH2OCH2 CH2OCH2 C1CO1 44.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.44 17.92 27.54 31.71
-1. tC4H9 tC4H9 C[C](C)C 57.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.76 29.73 48.87 57.67
-1. iC4H5 iC4H5 C=[C]C=C 53.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.10 26.89 37.45 42.53
-1. c-C4H5 c-C4H5 [CH]1C=CC1 53.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.45 24.75 36.70 42.07
-1. C4H6O23 C4H6O23 C1=COCC1 70.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.30 67.93 18.18 29.42 44.66 50.95
-1. nC4H3 nC4H3 [CH]=CC#C 51.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.69 23.12 29.79 33.05
-1. iC4H3 iC4H3 C#C[C]=C 51.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.93 23.47 29.86 33.10
-1. iC4H8 iC4H8 C=C(C)C 56.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.12 30.66 46.60 54.46
-1. iC4H10 iC4H10 CC(C)C 58.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.23 35.62 54.61 63.36
-1. nC4H5 nC4H5 [CH]=CC=C 53.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.52 26.65 37.62 42.45
-1. C4H5-2 C4H5-2 [CH2]C#CC 53.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.84 25.65 36.34 41.55
-1. C5H5O(1,3) C5H5O(1,3) O=C1C=C[CH]C1 81.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.05 32.64 47.18 53.35
-1. C2H3CHOCH2 C2H3CHOCH2 C=CC1CO1 70.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.87 29.58 45.19 51.88
-1. CH3CHCHCHO CH3CHCHCHO CC=CC=O 70.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.29 29.17 44.56 50.65
-1. iC4H7 iC4H7 [CH2]C(=C)C 55.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.05 29.96 44.04 50.90
-1. iC4H9 iC4H9 [CH2]C(C)C 57.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.77 34.62 50.90 59.04
-1. CH2CHCHCHO CH2CHCHCHO [CH2]C=CC=O 69.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.93 29.99 42.48 48.09
-1. C4H6-2 C4H6-2 CC#CC 54.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.42 26.06 38.88 45.46
-1. CH3CHCHCO CH3CHCHCO CC=C[C]=O 69.08
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.08 29.70 41.74 47.42
-1. o-C6H4 o-C6H4 C1#CC=CC=C1 76.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.36 30.28 43.49 48.83
-1. C4H82 C4H82 CC=CC 56.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.49 29.62 46.23 54.79
-1. pC4H9 pC4H9 [CH2]CCC 57.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.25 34.09 50.67 58.92
-1. sC4H9 sC4H9 C[CH]CC 57.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.99 32.18 49.81 58.06
-1. C4H4O C4H4O C1=COC=C1 68.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.29 63.87 15.73 25.69 37.99 42.80
-1. C4H10 C4H10 CCCC 58.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.69 35.51 54.35 63.21
-1. C6H6 C6H6 c1ccccc1 78.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.69 33.08 50.42 57.79
-1. C6H5 C6H5 [c]1ccccc1 77.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.94 31.00 46.59 53.11
-1. C6H5CH3 C6H5CH3 Cc1ccccc1 92.14
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.95 76.51 24.84 40.59 62.45 71.58
-1. C6H5CH2 C6H5CH2 [CH2]c1ccccc1 91.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.31 76.74 26.23 40.83 60.22 68.24
-1. C6H5CH2OH C6H5CH2OH OCc1ccccc1 108.14
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.00 79.00 27.78 44.91 67.84 77.16
-1. C6H5CHO C6H5CHO O=Cc1ccccc1 106.12
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.86 41.86 60.95 68.54
-1. C6H5CO C6H5CO O=[C]c1ccccc1 105.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.75 40.65 57.42 64.04
-1. C6H4O2 C6H4O2 O=C1C=CC(=O)C=C1 108.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.06 38.20 53.53 59.76
-1. C4H6O25 C4H6O25 C1=CCOC1 70.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.00 67.93 18.18 29.42 44.66 50.95
-1. C5H5O(2,4) C5H5O(2,4) [O]C1C=CC=C1 81.09
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.99 31.74 46.89 53.29
-1. C5H5OH C5H5OH OC1C=CC=C1 82.10
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.71 34.06 50.05 56.96
-1. lC5H7 lC5H7 [CH2]C=CC=C 67.11
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.88 33.12 49.50 56.81
-1. C6H5C2H C6H5C2H C#Cc1ccccc1 102.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.93 43.11 61.80 69.48
-1. OC6H4CH3 OC6H4CH3 Cc1cccc([O])c1 107.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.42 44.33 65.30 73.44
-1. HOC6H4CH3 HOC6H4CH3 Cc1cccc(O)c1 108.14
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.62 85.04 29.98 46.53 68.62 77.65
-1. C6H4CH3 C6H4CH3 Cc1cc[c]cc1 91.13
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.49 39.69 59.44 67.60
-1. C2H5OH C2H5OH CCO 46.07
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.16 67.06 15.67 22.84 34.16 39.53
-1. CH3CHOH CH3CHOH C[CH]O 45.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.97 20.78 30.07 34.56
-1. C2H4OH C2H4OH [CH2]CO 45.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.58 20.49 28.41 32.01
-1. HOC2H4O2 HOC2H4O2 [O]OCCO 77.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.46 27.63 37.81 43.63

Model 2: Unique Species (38)

IndexStructureLabelSMILESMW (g/mol)
-1. Ne Ne [Ne] 20.18
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 34.97 4.97 4.97 4.97 4.97
4. C(4) C(4) [C] 12.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
171.34 35.58 4.97 4.97 4.97 4.97
36. CH3O2(36) CH3O2(36) CO[O] 47.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 62.03 12.52 16.76 23.70 26.92
53. CH3O2(53) CH3O2(53) [O]CO 47.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
59. CH2O2(59) CH2O2(59) [O]C[O] 46.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.12 63.19 10.32 13.40 20.94 23.41
77. CH2O2(77) CH2O2(77) O=CO 46.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.47 59.46 11.02 15.07 21.06 23.30
92. C2H4(92) C2H4(92) [CH]C 28.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.47 57.91 11.52 15.38 22.18 25.77
121. CHO2(121) CHO2(121) [O]C=O 45.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.21 60.34 12.21 14.40 17.33 18.51
125. CHO2(125) CHO2(125) O=[C]O 45.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.34 60.16 10.45 13.00 16.39 17.81
128. C2H2O(128) C2H2O(128) [CH2][C]=O 42.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.25 64.52 12.78 16.19 20.96 22.85
131. CO3(131) CO3(131) [O]O[C]=O 60.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.70 67.06 13.45 15.84 18.24 19.05
133. C2HO2(133) C2HO2(133) O=[C]C=O 57.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.90 67.19 13.83 17.08 21.58 23.43
171. C2H2O(171) C2H2O(171) [CH]=C[O] 42.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.99 62.75 13.11 16.83 21.04 22.74
207. C1OO1(207) C1OO1(207) C1OO1 46.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.74 52.37 11.35 18.70 21.87 25.71
209. CHO2(209) CHO2(209) [CH]1OO1 45.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.77 55.98 11.49 15.43 17.48 20.43
213. CO2(213) CO2(213) [O][C]=O 44.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.08 61.03 9.71 11.39 12.95 12.95
220. CH2O3(220) CH2O3(220) [O]C([O])O 62.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.46 78.17 12.70 12.89 23.27 25.57
230. C2HO3(230) C2HO3(230) O=[C]OC=O 73.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.20 77.58 17.16 21.03 25.51 27.06
268. CO3(268) CO3(268) [O]C([O])=O 60.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.50 64.53 12.43 15.20 18.09 19.01
290. C2O3(290) C2O3(290) O=[C]O[C]=O 72.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.07 75.17 17.73 20.18 22.33 22.98
295. C2O3(295) C2O3(295) [O]C([O])=C=O 72.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.54 65.81 18.66 26.11 26.87 27.30
309. CHO3(309) CHO3(309) [O]C(=O)O 61.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.17 65.38 13.34 17.55 21.95 23.43
346. C2H3O(346) C2H3O(346) C=[C]O 43.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.84 64.12 14.38 18.69 23.76 26.57
520. CHO3(520) CHO3(520) O=[C]OO 61.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.94 66.22 17.81 20.52 22.07 23.43
603. C2H2O(603) C2H2O(603) C1=CO1 42.04
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.09 60.48 13.18 16.49 20.56 22.70
631. C2HO3(631) C2HO3(631) O=[C]C(=O)O 73.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.61 74.04 17.40 22.20 27.74 29.16
637. C3H4(637) C3H4(637) [C]=CC 40.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.55 63.06 15.77 20.08 27.39 31.16
747. CH2O3(747) CH2O3(747) O=C(O)O 62.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
749. CH3O2(749) CH3O2(749) O[CH]O 47.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.59 66.41 15.91 19.27 22.75 25.20
758. S(758) S(758) O=COC(=O)O 90.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
812. C2HO2(812) C2HO2(812) O=C1[CH]O1 57.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.90 63.13 12.83 17.00 22.33 24.68
813. C2O2(813) C2O2(813) O=C=C=O 56.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
983. C3H3(983) C3H3(983) [C]1=CC1 39.06
H298 S298 Cp300 Cp500 Cp1000 Cp1500
122.19 61.20 12.20 16.98 23.64 27.10
1002. S(1002) S(1002) [C]1=COOC1 71.05
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.57 74.41 16.94 24.51 34.15 38.44
1029. S(1029) S(1029) O[C](O)O 63.03
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.68 76.84 17.36 20.24 25.77 28.01
1082. C2O3(1082) C2O3(1082) O=C1OC1=O 72.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.58 75.66 19.89 21.69 22.81 25.53
1196. CO3(1196) CO3(1196) O=C1OO1 60.01
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.90 61.28 11.84 14.75 17.75 18.85
1428. S(1428) S(1428) OC1OO1 62.02
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.32 67.35 13.73 18.25 24.23 27.89

Reaction families:


check all     uncheck all

Reaction Details:




check all     uncheck all

Model 1 Reactions (808)

Model 2 Reactions (1126)

Common Reactions (221)

Index.FamilyIndex.Family
H + O2 ⇔ O + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
1. Unclassified 23. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.6+5.7+6.3
Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17.041,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.6+5.8+6.3
Arrhenius(A=(9.841e+13,'cm^3/(mol*s)'), n=0, Ea=(15.31,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.42
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 14.65 		H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: Unclassified H+O2=O+OH 2.203000e+16 -0.671 17.041 ! Library reaction: Unclassified O2(2)+H(6)=O(7)+OH(8) 9.841000e+13 0.000 15.310
H2 + O ⇔ H + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
2. Unclassified 24. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+5.4+6.3+6.9
Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6.26,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.1+6.8
MultiArrhenius(arrhenius=[Arrhenius(A=(3.848e+12,'cm^3/(mol*s)'), n=0, Ea=(7.95,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(6.687e+14,'cm^3/(mol*s)'), n=0, Ea=(19.18,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.52
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 1.05 		H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: Unclassified H2+O=H+OH 4.589000e+04 2.700 6.260 ! Library reaction: Unclassified O(7)+H2(9)=H(6)+OH(8) 3.848000e+12 0.000 7.950 DUPLICATE ! Library reaction: Unclassified O(7)+H2(9)=H(6)+OH(8) 6.687000e+14 0.000 19.180 DUPLICATE
H2 + OH ⇔ H + H2O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
3. Unclassified 11. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.5+6.8
Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3.43,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+7.0
Arrhenius(A=(2.256e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3.437,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.67
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -13.90 		H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: Unclassified H2+OH=H+H2O 1.734000e+08 1.510 3.430 ! Library reaction: Unclassified OH(8)+H2(9)=H(6)+H2O(3) 2.256000e+08 1.510 3.437
OH + OH ⇔ H2O + O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
4. Unclassified 26. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.5+6.8
Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2.11,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(31610,'cm^3/(mol*s)'), n=2.42, Ea=(-1.928,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.19
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = -14.94 		H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: Unclassified OH+OH=H2O+O 3.973000e+04 2.400 -2.110 ! Library reaction: Unclassified OH(8)+OH(8)=O(7)+H2O(3) 3.161000e+04 2.420 -1.928
H + H ⇔ H2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
5. Unclassified 12. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+4.3+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +5.9+5.3+5.0+4.7
ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 0.0, Molecule(smiles="O"): 0.0, Molecule(smiles="O=C=O"): 0.0, Molecule(smiles="[Ar]"): 0.63})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.58e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104.39,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 1.01, Molecule(smiles="[H][H]"): 2.55, Molecule(smiles="O"): 12.02, Molecule(smiles="[C-]#[O+]"): 1.95, Molecule(smiles="O=C=O"): 3.83, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17 		H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: Unclassified H+H+M=H2+M 1.780e+18 -1.000 0.000 CO2/0.00/ AR/0.63/ H2/0.00/ H2O/0.00/ ! Library reaction: Unclassified H2(9)+M=H(6)+H(6)+M 4.580e+19 -1.400 104.390 CO/1.95/ CO2/3.83/ CH3OH/3.00/ CH4/2.00/ N2/1.01/ H2O/12.02/ CH2O/2.50/ H2/2.55/ C2H6/3.00/
H + OH ⇔ H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
9. Unclassified 6. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.0+5.1+4.6+4.2
log10(k(10 bar)/[mole,m,s]) +7.0+6.1+5.6+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.3, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.38})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.06e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120.8,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 2.46, Molecule(smiles="[H][H]"): 3.77, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="O"): 0.0, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 4.67, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -118.87
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = -111.07 		H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: Unclassified H+OH+M=H2O+M 1.100e+22 -2.000 0.000 CO/1.75/ CO2/3.60/ AR/0.38/ H2/2.00/ H2O/6.30/ ! Library reaction: Unclassified H2O(3)+M=H(6)+OH(8)+M 6.060e+27 -3.322 120.800 CO/2.40/ CO2/4.67/ CH3OH/3.00/ CH4/2.00/ N2/2.46/ O2/1.50/ H2O/0.00/ CH2O/2.50/ H2/3.77/ C2H6/3.00/
H + O ⇔ OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
10. Unclassified 28. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+5.1+4.7+4.5
log10(k(10 bar)/[mole,m,s]) +6.7+6.1+5.7+5.5
ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 12.0, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.7})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.71e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 1.32, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 15.8, Molecule(smiles="[C-]#[O+]"): 2.52, Molecule(smiles="O=C=O"): 5.01, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -102.68
S298 (cal/mol*K) = -22.00
G298 (kcal/mol) = -96.13 		H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: Unclassified H+O+M=OH+M 9.428e+18 -1.000 0.000 CO/1.75/ CO2/3.60/ AR/0.70/ H2/2.00/ H2O/12.00/ ! Library reaction: Unclassified O(7)+H(6)+M=OH(8)+M 4.710e+18 -1.000 0.000 CO/2.52/ CO2/5.01/ CH3OH/3.00/ CH4/2.00/ N2/1.32/ H2O/15.80/ CH2O/2.50/ H2/2.50/ C2H6/3.00/
O + O ⇔ O2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
11. Unclassified 27. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.2+2.8+2.6
log10(k(10 bar)/[mole,m,s]) +4.8+4.2+3.8+3.6
ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.4, Molecule(smiles="O"): 15.4, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.83})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.16e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O"): 12.0, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -119.11
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -110.78 		H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: Unclassified O+O+M=O2+M 1.200e+17 -1.000 0.000 CO/1.75/ CO2/3.60/ AR/0.83/ H2/2.40/ H2O/15.40/ ! Library reaction: Unclassified O(7)+O(7)+M=O2(2)+M 6.160e+15 -0.500 0.000 CO/1.90/ CO2/3.80/ CH3OH/3.00/ CH4/2.00/ H2O/12.00/ CH2O/2.50/ H2/2.50/ C2H6/3.00/
H + O2 ⇔ HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
12. Unclassified 10. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.7+4.3+4.0
log10(k(10 bar)/[mole,m,s]) +6.4+5.7+5.3+5.0
Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[O][O]"): 0.85, Molecule(smiles="[C-]#[O+]"): 1.09, Molecule(smiles="O"): 11.89, Molecule(smiles="O=C=O"): 2.18, Molecule(smiles="[Ar]"): 0.4})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.1+5.5+5.1+4.8
log10(k(10 bar)/[mole,m,s]) +6.9+6.4+6.0+5.7
Chebyshev(coeffs=[[11.73,1.609,-0.112,-0.01418],[-0.8284,0.2601,0.06855,0.003705],[-0.2565,0.02076,0.01133,0.0026],[-0.09051,0.007779,-0.0007141,0.0004548],[-0.02963,0.001627,-0.0009247,-6.714e-05],[-0.01188,-0.001869,0.000749,9.372e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -49.10
S298 (cal/mol*K) = -21.69
G298 (kcal/mol) = -42.64 		H298 (kcal/mol) = -49.16
S298 (cal/mol*K) = -21.69
G298 (kcal/mol) = -42.70
! Library reaction: Unclassified H+O2(+M)=HO2(+M) 6.139e+12 0.440 0.000 CO/1.09/ CO2/2.18/ AR/0.40/ H2O/11.89/ O2/0.85/ LOW/ 7.594e+19 -1.400 0.000 / TROE/ 5.000e-01 1e-30 1e+30 0 / ! Library reaction: Unclassified O2(2)+H(6)(+M)=HO2(12)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.173e+01 1.609e+00 -1.120e-01 -1.418e-02 / CHEB/ -8.284e-01 2.601e-01 6.855e-02 3.705e-03 / CHEB/ -2.565e-01 2.076e-02 1.133e-02 2.600e-03 / CHEB/ -9.051e-02 7.779e-03 -7.141e-04 4.548e-04 / CHEB/ -2.963e-02 1.627e-03 -9.247e-04 -6.714e-05 / CHEB/ -1.188e-02 -1.869e-03 7.490e-04 9.372e-06 /
H2 + O2 ⇔ H + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
13. Unclassified 13. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9-4.6-0.3+2.0
Arrhenius(A=(1.41574,'m^3/(mol*s)'), n=2.31299, Ea=(223.136,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.13833, dn = +|- 0.0171528, dEa = +|- 0.0896713 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-4.6-0.3+2.0
Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53.502,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.945e+06,'cm^3/(mol*s)'), n=2.087, Ea=(-1.455,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 55.10
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = 54.53 		H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -54.47
! Library reaction: Unclassified H2+O2=H+HO2 5.916000e+05 2.433 53.502 ! Library reaction: Unclassified H(6)+HO2(12)=O2(2)+H2(9) 2.945000e+06 2.087 -1.455
OH + OH ⇔ H2O2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
14. Unclassified 108. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.9+5.0+4.5+4.2
log10(k(10 bar)/[mole,m,s]) +6.5+5.8+5.4+5.1
Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2.293,'kcal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1760,'K'), T2=(5180,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.7})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+4.9+4.3+3.9
log10(k(10 bar)/[mole,m,s]) +6.4+5.7+5.3+4.9
Chebyshev(coeffs=[[11.18,1.582,-0.1707,-0.02719],[-1.097,0.3475,0.122,0.006666],[-0.3042,0.01656,0.02009,0.01053],[-0.135,0.01214,0.003888,0.0005979],[-0.03234,-0.01384,-0.003058,0.0009147],[-0.04101,0.0149,0.00293,-0.001116]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -50.42
S298 (cal/mol*K) = -31.76
G298 (kcal/mol) = -40.96 		H298 (kcal/mol) = -50.20
S298 (cal/mol*K) = -31.86
G298 (kcal/mol) = -40.71
! Library reaction: Unclassified OH+OH(+M)=H2O2(+M) 1.110e+14 -0.370 0.000 CO/1.75/ CO2/3.60/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 2.010e+17 -0.584 -2.293 / TROE/ 7.346e-01 94 1.76e+03 5.18e+03 / ! Library reaction: Unclassified OH(8)+OH(8)(+M)=H2O2(13)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.118e+01 1.582e+00 -1.707e-01 -2.719e-02 / CHEB/ -1.097e+00 3.475e-01 1.220e-01 6.666e-03 / CHEB/ -3.042e-01 1.656e-02 2.009e-02 1.053e-02 / CHEB/ -1.350e-01 1.214e-02 3.888e-03 5.979e-04 / CHEB/ -3.234e-02 -1.384e-02 -3.058e-03 9.147e-04 / CHEB/ -4.101e-02 1.490e-02 2.930e-03 -1.116e-03 /
H + HO2 ⇔ H2O + O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
15. Unclassified 29. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.5+6.5+6.5
Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(0.671,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.632e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.35
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -53.78 		H298 (kcal/mol) = -53.27
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -53.69
! Library reaction: Unclassified H+HO2=H2O+O 3.970000e+12 0.000 0.671 ! Library reaction: Unclassified H(6)+HO2(12)=O(7)+H2O(3) 1.632000e+12 0.000 0.000
H + HO2 ⇔ OH + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
16. Unclassified 8. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(0.295,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.7
Arrhenius(A=(5.888e+13,'cm^3/(mol*s)'), n=0, Ea=(0.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.16
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -38.84 		H298 (kcal/mol) = -37.31
S298 (cal/mol*K) = 5.74
G298 (kcal/mol) = -39.03
! Library reaction: Unclassified H+HO2=OH+OH 3.743000e+13 0.000 0.295 ! Library reaction: Unclassified H(6)+HO2(12)=OH(8)+OH(8) 5.888000e+13 0.000 0.300
HO2 + O ⇔ O2 + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
17. Unclassified 30. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.3+7.3
Arrhenius(A=(1.609e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.445,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.58
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -53.49 		H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -53.56
! Library reaction: Unclassified HO2+O=O2+OH 4.000000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+HO2(12)=O2(2)+OH(8) 1.609000e+13 0.000 -0.445
HO2 + HO2 ⇔ H2O2 + O2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
18. Unclassified 94. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.8+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.63,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.5+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(1.958e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.409,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.111e+14,'cm^3/(mol*s)'), n=0, Ea=(11.04,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.48
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -37.16 		H298 (kcal/mol) = -38.35
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -37.03
! Library reaction: Unclassified HO2+HO2=H2O2+O2 1.300000e+11 0.000 -1.630 DUPLICATE ! Library reaction: Unclassified HO2+HO2=H2O2+O2 3.658000e+14 0.000 12.000 DUPLICATE ! Library reaction: Unclassified HO2(12)+HO2(12)=O2(2)+H2O2(13) 1.958000e+11 0.000 -1.409 DUPLICATE ! Library reaction: Unclassified HO2(12)+HO2(12)=O2(2)+H2O2(13) 1.111000e+14 0.000 11.040 DUPLICATE
HO2 + OH ⇔ H2O + O2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
20. Unclassified 3. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+7.4+8.6
MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(0.06,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26.9,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32.9,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34.8,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.3+7.6
MultiArrhenius(arrhenius=[Arrhenius(A=(7.347e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.093,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(4.534e+14,'cm^3/(mol*s)'), n=0, Ea=(10.93,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -69.77
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -68.43 		H298 (kcal/mol) = -69.60
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -68.23
! Library reaction: Unclassified HO2+OH=H2O+O2 1.410000e+18 -1.760 0.060 DUPLICATE ! Library reaction: Unclassified HO2+OH=H2O+O2 1.120000e+85 -22.300 26.900 DUPLICATE ! Library reaction: Unclassified HO2+OH=H2O+O2 1.074000e+71 -16.720 32.900 DUPLICATE ! Library reaction: Unclassified HO2+OH=H2O+O2 2.510000e+12 2.000 40.000 DUPLICATE ! Library reaction: Unclassified HO2+OH=H2O+O2 1.000000e+136 -40.000 34.800 DUPLICATE ! Library reaction: Unclassified OH(8)+HO2(12)=O2(2)+H2O(3) 7.347000e+12 0.000 -1.093 DUPLICATE ! Library reaction: Unclassified OH(8)+HO2(12)=O2(2)+H2O(3) 4.534000e+14 0.000 10.930 DUPLICATE
H + H2O2 ⇔ H2 + HO2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
25. Unclassified 97. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.6+6.4+6.8
Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5.2,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.0+6.6+6.9
Arrhenius(A=(5.856e+13,'cm^3/(mol*s)'), n=0, Ea=(7.95,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.63
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -17.38 		H298 (kcal/mol) = -16.69
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -17.44
! Library reaction: Unclassified H+H2O2=H2+HO2 6.050000e+06 2.000 5.200 ! Library reaction: Unclassified H(6)+H2O2(13)=HO2(12)+H2(9) 5.856000e+13 0.000 7.950
H + H2O2 ⇔ H2O + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
26. Unclassified 96. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3.97,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2.045e+13,'cm^3/(mol*s)'), n=0, Ea=(3.97,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = -70.11 		H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = -70.22
! Library reaction: Unclassified H+H2O2=H2O+OH 2.410000e+13 0.000 3.970 ! Library reaction: Unclassified H(6)+H2O2(13)=OH(8)+H2O(3) 2.045000e+13 0.000 3.970
H2O2 + O ⇔ HO2 + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
27. Unclassified 98. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.2
Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3.97,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.7+7.1
Arrhenius(A=(8.513e+06,'cm^3/(mol*s)'), n=2, Ea=(3.97,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.11
S298 (cal/mol*K) = 4.12
G298 (kcal/mol) = -16.33 		H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = 4.17
G298 (kcal/mol) = -16.53
! Library reaction: Unclassified H2O2+O=HO2+OH 9.630000e+06 2.000 3.970 ! Library reaction: Unclassified O(7)+H2O2(13)=OH(8)+HO2(12) 8.513000e+06 2.000 3.970
H2O2 + OH ⇔ H2O + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
28. Unclassified 99. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+7.7+8.2
MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0.427,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37.6,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.565e+12,'cm^3/(mol*s)'), n=0, Ea=(0.318,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(7.27,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.29
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.27 		H298 (kcal/mol) = -31.25
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = -31.19
! Library reaction: Unclassified H2O2+OH=H2O+HO2 2.000000e+12 0.000 0.427 DUPLICATE ! Library reaction: Unclassified H2O2+OH=H2O+HO2 2.670000e+41 -7.000 37.600 DUPLICATE ! Library reaction: Unclassified OH(8)+H2O2(13)=HO2(12)+H2O(3) 1.565000e+12 0.000 0.318 DUPLICATE ! Library reaction: Unclassified OH(8)+H2O2(13)=HO2(12)+H2O(3) 7.340000e+13 0.000 7.270 DUPLICATE
CO + O ⇔ CO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
30. Unclassified 249. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.1+3.4+3.3+3.1
log10(k(10 bar)/[mole,m,s]) +3.1+3.6+3.7+3.7
Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2.384,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4.191,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 12.0, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.7})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.4+2.7+2.6+2.4
log10(k(10 bar)/[mole,m,s]) +3.4+3.7+3.6+3.4
Lindemann(arrheniusHigh=Arrhenius(A=(1.88e+11,'cm^3/(mol*s)'), n=0, Ea=(2.43,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+21,'cm^6/(mol^2*s)'), n=-2.1, Ea=(5.5,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 12.0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -127.19
S298 (cal/mol*K) = -34.64
G298 (kcal/mol) = -116.87 		H298 (kcal/mol) = -127.31
S298 (cal/mol*K) = -34.60
G298 (kcal/mol) = -117.00
! Library reaction: Unclassified CO+O(+M)=CO2(+M) 1.362e+10 0.000 2.384 CO/1.75/ CO2/3.60/ AR/0.70/ H2/2.00/ H2O/12.00/ LOW/ 1.173e+24 -2.790 4.191 / ! Library reaction: Unclassified O(7)+CO(14)(+M)=CO2(15)(+M) 1.880e+11 0.000 2.430 CO/1.90/ CO2/3.80/ CH3OH/3.00/ CH4/2.00/ H2O/12.00/ CH2O/2.50/ C2H6/3.00/ LOW/ 1.400e+21 -2.100 5.500 /
CO + OH ⇔ CO2 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
31. Unclassified 251. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.2+5.4+5.6
MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-0.356,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(0.332,'kcal/mol'), T0=(1,'K'))])
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.2+5.4+5.6
MultiArrhenius(arrhenius=[Arrhenius(A=(61870,'cm^3/(mol*s)'), n=2.053, Ea=(-0.356,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(5.017e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(0.332,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -20.74 		H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -12.65
G298 (kcal/mol) = -20.73
! Library reaction: Unclassified CO+OH=CO2+H 5.872000e+04 2.053 -0.356 DUPLICATE ! Library reaction: Unclassified CO+OH=CO2+H 5.757000e+12 -0.664 0.332 DUPLICATE ! Library reaction: Unclassified OH(8)+CO(14)=H(6)+CO2(15) 6.187000e+04 2.053 -0.356 DUPLICATE ! Library reaction: Unclassified OH(8)+CO(14)=H(6)+CO2(15) 5.017000e+12 -0.664 0.332 DUPLICATE
CO + O2 ⇔ CO2 + O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
33. Unclassified 250. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8-4.4-0.9+0.8
Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47.7,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-4.2-0.8+1.0
Arrhenius(A=(1.533e+12,'cm^3/(mol*s)'), n=0, Ea=(47.7,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.08
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -6.09 		H298 (kcal/mol) = -8.17
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -6.19
! Library reaction: Unclassified CO+O2=CO2+O 1.119000e+12 0.000 47.700 ! Library reaction: Unclassified O2(2)+CO(14)=O(7)+CO2(15) 1.533000e+12 0.000 47.700
CO + HO2 ⇔ CO2 + OH
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
34. Unclassified 253. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.8+3.5+4.4
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17.943,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.8+3.5+4.4
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17.944,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.66
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = -59.58 		H298 (kcal/mol) = -61.82
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -59.76
! Library reaction: Unclassified CO+HO2=CO2+OH 1.570000e+05 2.180 17.943 ! Library reaction: Unclassified HO2(12)+CO(14)=OH(8)+CO2(15) 1.570000e+05 2.180 17.944
H + HCO ⇔ CO + H2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
35. Unclassified 79. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.482e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.56
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -87.79 		H298 (kcal/mol) = -88.52
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -87.75
! Library reaction: Unclassified H+HCO=CO+H2 8.592000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+HCO(16)=H2(9)+CO(14) 8.482000e+13 0.000 0.000
HCO + O ⇔ CO + OH
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
36. Unclassified 80. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -87.04
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -86.75 		H298 (kcal/mol) = -87.12
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -86.84
! Library reaction: Unclassified HCO+O=CO+OH 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+HCO(16)=OH(8)+CO(14) 3.010000e+13 0.000 0.000
HCO + O ⇔ CO2 + H
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
37. Unclassified 254. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.001e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -107.49 		H298 (kcal/mol) = -111.62
S298 (cal/mol*K) = -13.58
G298 (kcal/mol) = -107.58
! Library reaction: Unclassified HCO+O=CO2+H 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+HCO(16)=H(6)+CO2(15) 3.001000e+13 0.000 0.000
HCO + OH ⇔ CO + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
38. Unclassified 81. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.199e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.23
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -101.69 		H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -101.51
! Library reaction: Unclassified HCO+OH=CO+H2O 3.020000e+13 0.000 0.000 ! Library reaction: Unclassified OH(8)+HCO(16)=H2O(3)+CO(14) 1.199000e+14 0.000 0.000
HCO ⇔ CO + H
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
39. Unclassified 78. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.8+5.9+6.8+7.2
log10(k(10 bar)/[mole,m,s]) +3.8+6.9+7.8+8.2
ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 0.0, Molecule(smiles="O=C=O"): 3.6})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+5.3+6.2+6.6
log10(k(10 bar)/[mole,m,s]) +3.1+6.3+7.2+7.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.8e+17,'cm^3/(mol*s)'), n=-1.2, Ea=(17.734,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 1.31, Molecule(smiles="[H][H]"): 1.31, Molecule(smiles="[O][O]"): 1.32, Molecule(smiles="O"): 15.31, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.6, Molecule(smiles="C=O"): 3.29, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 15.65
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.38 		H298 (kcal/mol) = 15.68
S298 (cal/mol*K) = 21.02
G298 (kcal/mol) = 9.42
! Library reaction: Unclassified HCO+M=CO+H+M 3.740e+17 -1.000 17.000 CO/1.75/ CO2/3.60/ H2/2.00/ H2O/0.00/ ! Library reaction: Unclassified HCO(16)+M=H(6)+CO(14)+M 4.800e+17 -1.200 17.734 CO/2.40/ CO2/2.00/ CH3OH/3.00/ CH4/2.60/ N2/1.31/ O2/1.32/ H2O/15.31/ CH2O/3.29/ H2/1.31/ C2H6/3.00/
HCO + O2 ⇔ CO + HO2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
41. Unclassified 82. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.1+7.1
Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-0.727,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.7
Arrhenius(A=(7.562e+10,'cm^3/(mol*s)'), n=0.521, Ea=(-0.521,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -33.46
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -33.26 		H298 (kcal/mol) = -33.48
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -33.28
! Library reaction: Unclassified HCO+O2=CO+HO2 2.408000e+10 0.807 -0.727 ! Library reaction: Unclassified O2(2)+HCO(16)=HO2(12)+CO(14) 7.562000e+10 0.521 -0.521
CO + H2 ⇔ CH2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
42. Unclassified 90. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.5-12.2-6.8-4.3
log10(k(10 bar)/[mole,m,s]) -29.2-11.7-6.1-3.5
Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79.6,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84.35,'kcal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.0-2.5+2.3+4.6
log10(k(10 bar)/[mole,m,s]) -17.9-2.2+2.8+5.1
Chebyshev(coeffs=[[-16.42,0.7862,-0.2618,0.03741],[22.57,0.4156,0.009501,-0.04507],[-0.2899,0.1905,0.02552,-0.01697],[-0.1648,0.08862,0.01211,-0.004295],[-0.0497,-0.01723,0.02056,0.003173],[-0.04382,0.01568,-0.002241,0.0009176]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.47
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = 8.27 		H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = 26.15
G298 (kcal/mol) = -8.01
! Library reaction: Unclassified CO+H2(+M)=CH2O(+M) 4.300e+07 1.500 79.600 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 5.070e+27 -3.420 84.350 / TROE/ 9.320e-01 197 1.54e+03 1.03e+04 / ! Library reaction: Unclassified CH2O(19)(+M)=H2(9)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.642e+01 7.862e-01 -2.618e-01 3.741e-02 / CHEB/ 2.257e+01 4.156e-01 9.501e-03 -4.507e-02 / CHEB/ -2.899e-01 1.905e-01 2.552e-02 -1.697e-02 / CHEB/ -1.648e-01 8.862e-02 1.211e-02 -4.295e-03 / CHEB/ -4.970e-02 -1.723e-02 2.056e-02 3.173e-03 / CHEB/ -4.382e-02 1.568e-02 -2.241e-03 9.176e-04 /
CH + O ⇔ CO + H
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
46. Unclassified 85. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -176.64
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -174.38 		H298 (kcal/mol) = -176.17
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -173.90
! Library reaction: Unclassified CH+O=CO+H 5.700000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+CH(5)=H(6)+CO(14) 5.700000e+13 0.000 0.000
CH + OH ⇔ H + HCO
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
47. Unclassified 66. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.60
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -87.63 		H298 (kcal/mol) = -89.05
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -87.06
! Library reaction: Unclassified CH+OH=H+HCO 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified OH(8)+CH(5)=H(6)+HCO(16) 3.000000e+13 0.000 0.000
CH + H2 ⇔ CH2 + H
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
48. Unclassified 181. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+7.0+7.5+7.8
Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1.67,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.5+7.7+7.8
Arrhenius(A=(1.612e+14,'cm^3/(mol*s)'), n=0, Ea=(3.32,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = 3.43 		H298 (kcal/mol) = 3.26
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = 3.54
! Library reaction: Unclassified CH+H2=CH2+H 1.107000e+08 1.790 1.670 ! Library reaction: Unclassified H2(9)+CH(5)=H(6)+CH2(T)(17) 1.612000e+14 0.000 3.320
CH + H2O ⇔ CH2O + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
49. Unclassified 18. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.9+6.8
Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.755,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.7+6.7+6.6
Arrhenius(A=(3.43e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.884,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.82
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -56.08 		H298 (kcal/mol) = -58.59
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -55.87
! Library reaction: Unclassified CH+H2O=CH2O+H 5.710000e+12 0.000 -0.755 ! Library reaction: Unclassified H2O(3)+CH(5)=H(6)+CH2O(19) 3.430000e+12 0.000 -0.884
CH + O2 ⇔ HCO + O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
50. Unclassified 67. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.9
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -73.17
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -72.98 		H298 (kcal/mol) = -72.72
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -72.52
! Library reaction: Unclassified CH+O2=HCO+O 3.300000e+13 0.000 0.000 ! Library reaction: Unclassified O2(2)+CH(5)=O(7)+HCO(16) 1.840000e+08 1.430 1.200
CH + CO ⇔ HCCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
51. Unclassified 276. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.6+5.7+5.0+4.5
log10(k(10 bar)/[mole,m,s]) +7.2+6.5+5.8+5.4
Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1.936,'kcal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1650,'K'), T2=(5070,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+5.9+5.4+4.9
log10(k(10 bar)/[mole,m,s]) +7.3+6.7+6.2+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.02e+15,'cm^3/(mol*s)'), n=-0.4, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.26e+24,'cm^6/(mol^2*s)'), n=-2.5, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.4, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -73.48
S298 (cal/mol*K) = -32.06
G298 (kcal/mol) = -63.92
! Library reaction: Unclassified CH+CO(+M)=HCCO(+M) 5.000e+13 0.000 0.000 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 2.690e+28 -3.740 1.936 / TROE/ 5.757e-01 237 1.65e+03 5.07e+03 / ! Library reaction: Unclassified CO(14)+CH(5)(+M)=HCCO(20)(+M) 1.020e+15 -0.400 0.000 CO/1.50/ CO2/2.00/ CH3OH/3.00/ CH4/2.00/ H2O/6.00/ CH2O/2.50/ C2H6/3.00/ LOW/ 3.260e+24 -2.500 0.000 / TROE/ 4.000e-01 30 9e+04 9e+04 /
CH + CO2 ⇔ CO + HCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
52. Unclassified 256. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.4+6.5
Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0.69,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.5+6.7+6.9
Arrhenius(A=(6.38e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-0.715,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -65.09
S298 (cal/mol*K) = 6.02
G298 (kcal/mol) = -66.89 		H298 (kcal/mol) = -64.55
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -66.33
! Library reaction: Unclassified CH+CO2=CO+HCO 3.400000e+12 0.000 0.690 ! Library reaction: Unclassified CO2(15)+CH(5)=CO(14)+HCO(16) 6.380000e+07 1.510 -0.715
H + HCO ⇔ CH2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
53. Unclassified 76. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.9+5.1+4.6+4.2
log10(k(10 bar)/[mole,m,s]) +6.7+6.1+5.6+5.2
Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-0.26,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1.425,'kcal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2760,'K'), T2=(6570,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.7+6.0+5.5+5.0
log10(k(10 bar)/[mole,m,s]) +7.5+7.0+6.4+6.0
Chebyshev(coeffs=[[12.2,1.757,-0.135,-0.04708],[-0.9386,0.1814,0.09253,0.02453],[-0.352,0.02029,0.01525,0.008678],[-0.1652,0.01094,0.005503,0.001603],[-0.05459,-0.009475,-0.002943,0.000969],[-0.03516,0.00551,0.001794,-0.0003879]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -88.09
S298 (cal/mol*K) = -28.75
G298 (kcal/mol) = -79.52 		H298 (kcal/mol) = -88.30
S298 (cal/mol*K) = -28.74
G298 (kcal/mol) = -79.74
! Library reaction: Unclassified H+HCO(+M)=CH2O(+M) 1.090e+12 0.480 -0.260 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 1.350e+24 -2.570 1.425 / TROE/ 7.824e-01 271 2.76e+03 6.57e+03 / ! Library reaction: Unclassified H(6)+HCO(16)(+M)=CH2O(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.220e+01 1.757e+00 -1.350e-01 -4.708e-02 / CHEB/ -9.386e-01 1.814e-01 9.253e-02 2.453e-02 / CHEB/ -3.520e-01 2.029e-02 1.525e-02 8.678e-03 / CHEB/ -1.652e-01 1.094e-02 5.503e-03 1.603e-03 / CHEB/ -5.459e-02 -9.475e-03 -2.943e-03 9.690e-04 / CHEB/ -3.516e-02 5.510e-03 1.794e-03 -3.879e-04 /
CH2 + H ⇔ CH3
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
54. Unclassified 205. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+6.7+6.0+5.6
log10(k(10 bar)/[mole,m,s]) +7.9+7.3+6.8+6.4
Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1.23,'kcal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(2000,'K'), T2=(5590,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+6.9+6.4+6.0
log10(k(10 bar)/[mole,m,s]) +7.9+7.5+7.2+6.8
Chebyshev(coeffs=[[12.97,1.142,-0.1443,-0.01574],[-0.789,0.4877,0.04179,-0.006869],[-0.3014,0.07798,0.02285,0.006334],[-0.1286,0.0168,0.006179,0.001924],[-0.0582,0.005404,0.00175,0.0004394],[-0.02553,0.001161,9.395e-05,0.0002204]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -110.76
S298 (cal/mol*K) = -27.51
G298 (kcal/mol) = -102.56 		H298 (kcal/mol) = -110.60
S298 (cal/mol*K) = -27.69
G298 (kcal/mol) = -102.35
! Library reaction: Unclassified CH2+H(+M)=CH3(+M) 2.500e+16 -0.800 0.000 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 3.200e+27 -3.140 1.230 / TROE/ 6.800e-01 78 2e+03 5.59e+03 / ! Library reaction: Unclassified H(6)+CH2(T)(17)(+M)=CH3(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.297e+01 1.142e+00 -1.443e-01 -1.574e-02 / CHEB/ -7.890e-01 4.877e-01 4.179e-02 -6.869e-03 / CHEB/ -3.014e-01 7.798e-02 2.285e-02 6.334e-03 / CHEB/ -1.286e-01 1.680e-02 6.179e-03 1.924e-03 / CHEB/ -5.820e-02 5.404e-03 1.750e-03 4.394e-04 / CHEB/ -2.553e-02 1.161e-03 9.395e-05 2.204e-04 /
CH2 + OH ⇔ CH2O + H
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
56. Unclassified 183. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(2.899e+13,'cm^3/(mol*s)'), n=0.12, Ea=(-0.162,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.59
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -73.41 		H298 (kcal/mol) = -76.41
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -73.16
! Library reaction: Unclassified CH2+OH=CH2O+H 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified OH(8)+CH2(T)(17)=H(6)+CH2O(19) 2.899000e+13 0.120 -0.162
CH2 + OH ⇔ CH + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
57. Unclassified 184. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.4+7.0+7.3
Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.5+5.4+5.9
Arrhenius(A=(863000,'cm^3/(mol*s)'), n=2.02, Ea=(6.776,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.77
S298 (cal/mol*K) = -1.50
G298 (kcal/mol) = -17.33 		H298 (kcal/mol) = -17.82
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -17.29
! Library reaction: Unclassified CH2+OH=CH+H2O 1.130000e+07 2.000 3.000 ! Library reaction: Unclassified OH(8)+CH2(T)(17)=H2O(3)+CH(5) 8.630000e+05 2.020 6.776
CH2 + H2 ⇔ CH3 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
58. Unclassified 186. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+4.1+5.0+5.5
Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7.23,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.5+5.4+5.9
Arrhenius(A=(1.265e+06,'cm^3/(mol*s)'), n=2, Ea=(7.23,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -3.91
G298 (kcal/mol) = -5.39 		H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -5.18
! Library reaction: Unclassified CH2+H2=CH3+H 5.000000e+05 2.000 7.230 ! Library reaction: Unclassified H2(9)+CH2(T)(17)=H(6)+CH3(18) 1.265000e+06 2.000 7.230
CH2 + O2 ⇔ HCO + OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
59. Unclassified 447. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+6.8+6.9
Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1.5,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.5+5.8+6.0+6.1
log10(k(10 bar)/[mole,m,s]) +5.5+5.8+6.0+6.1
Chebyshev(coeffs=[[11.53,-0.003464,-0.002409,-0.001335],[0.5616,0.002518,0.00175,0.0009693],[-0.007193,0.0001048,7.331e-05,4.106e-05],[0.02574,2.014e-05,1.398e-05,7.728e-06],[0.0386,-8.732e-05,-6.068e-05,-3.36e-05],[9.402e-05,5.972e-05,4.148e-05,2.294e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -74.76
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -75.36 		H298 (kcal/mol) = -74.59
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -75.15
! Library reaction: Unclassified CH2+O2=HCO+OH 1.060000e+13 0.000 1.500 ! Library reaction: Unclassified O2(2)+CH2(T)(17)(+M)=OH(8)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.153e+01 -3.464e-03 -2.409e-03 -1.335e-03 / CHEB/ 5.616e-01 2.518e-03 1.750e-03 9.693e-04 / CHEB/ -7.193e-03 1.048e-04 7.331e-05 4.106e-05 / CHEB/ 2.574e-02 2.014e-05 1.398e-05 7.728e-06 / CHEB/ 3.860e-02 -8.732e-05 -6.068e-05 -3.360e-05 / CHEB/ 9.402e-05 5.972e-05 4.148e-05 2.294e-05 /
CH2 + O2 ⇔ CO2 + H + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
60. Unclassified 257. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.2+6.3
Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1.5,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.2
Arrhenius(A=(1.844e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.62
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = -86.72 		H298 (kcal/mol) = -83.40
S298 (cal/mol*K) = 10.27
G298 (kcal/mol) = -86.46
! Library reaction: Unclassified CH2+O2=CO2+H+H 2.640000e+12 0.000 1.500 ! Library reaction: Unclassified O2(2)+CH2(T)(17)=H(6)+H(6)+CO2(15) 1.844000e+12 0.000 1.000
CH2 + HO2 ⇔ CH2O + OH
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
61. Unclassified 185. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -113.75
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -112.25 		H298 (kcal/mol) = -113.73
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -112.19
! Library reaction: Unclassified CH2+HO2=CH2O+OH 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified HO2(12)+CH2(T)(17)=OH(8)+CH2O(19) 2.000000e+13 0.000 0.000
CH2 + CO ⇔ CH2CO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
63. Unclassified 293. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+5.1+4.7+4.3
log10(k(10 bar)/[mole,m,s]) +5.2+5.7+5.4+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4.51,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7.095,'kcal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1230,'K'), T2=(5180,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+5.1+4.7+4.3
log10(k(10 bar)/[mole,m,s]) +5.2+5.7+5.4+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4.51,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7.095,'kcal/mol'), T0=(1,'K')), alpha=0.591, T3=(275,'K'), T1=(1230,'K'), T2=(5180,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -79.20
S298 (cal/mol*K) = -35.89
G298 (kcal/mol) = -68.51 		H298 (kcal/mol) = -78.86
S298 (cal/mol*K) = -33.75
G298 (kcal/mol) = -68.81
! Library reaction: Unclassified CH2+CO(+M)=CH2CO(+M) 8.100e+11 0.500 4.510 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 2.690e+33 -5.110 7.095 / TROE/ 5.907e-01 275 1.23e+03 5.18e+03 / ! Library reaction: Unclassified CO(14)+CH2(T)(17)(+M)=CH2CO(27)(+M) 8.100e+11 0.500 4.510 CO/1.50/ CO2/2.00/ CH3OH/3.00/ CH4/2.00/ H2O/6.00/ CH2O/2.50/ C2H6/3.00/ LOW/ 2.690e+33 -5.110 7.095 / TROE/ 5.910e-01 275 1.23e+03 5.18e+03 /
CH + CH2 ⇔ C2H2 + H
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
64. Unclassified 191. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -129.89
S298 (cal/mol*K) = -14.78
G298 (kcal/mol) = -125.49 		H298 (kcal/mol) = -129.32
S298 (cal/mol*K) = -14.95
G298 (kcal/mol) = -124.86
! Library reaction: Unclassified CH+CH2=C2H2+H 4.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH(5)+CH2(T)(17)=H(6)+C2H2(22) 4.000000e+13 0.000 0.000
CH2* + N2 ⇔ CH2 + N2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
66. Unclassified 193. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.1+7.1
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.0+7.0
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0.471,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: Unclassified CH2*+N2=CH2+N2 1.500000e+13 0.000 0.600 ! Library reaction: Unclassified N2+CH2(S)(24)=N2+CH2(T)(17) 1.200000e+13 0.000 0.471
CH2* + H ⇔ CH + H2
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
68. Unclassified 156. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.08
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -12.78 		H298 (kcal/mol) = -12.25
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -12.95
! Library reaction: Unclassified CH2*+H=CH+H2 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+CH2(S)(24)=H2(9)+CH(5) 3.000000e+13 0.000 0.000
CH2* + OH ⇔ CH2O + H
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
71. Unclassified 158. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.57
S298 (cal/mol*K) = -9.43
G298 (kcal/mol) = -82.76 		H298 (kcal/mol) = -85.39
S298 (cal/mol*K) = -9.45
G298 (kcal/mol) = -82.58
! Library reaction: Unclassified CH2*+OH=CH2O+H 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified OH(8)+CH2(S)(24)=H(6)+CH2O(19) 3.000000e+13 0.000 0.000
CH2* + H2 ⇔ CH3 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
72. Unclassified 159. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.291e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.53
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -14.74 		H298 (kcal/mol) = -15.38
S298 (cal/mol*K) = -2.65
G298 (kcal/mol) = -14.59
! Library reaction: Unclassified CH2*+H2=CH3+H 7.000000e+13 0.000 0.000 ! Library reaction: Unclassified H2(9)+CH2(S)(24)=H(6)+CH3(18) 8.291000e+13 0.000 0.000
CH2* + H2O ⇔ CH3OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
75. Unclassified 1073. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.0+6.4+5.7+5.2
log10(k(10 bar)/[mole,m,s]) +7.2+6.8+6.3+5.8
Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3.1,'kcal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2380,'K'), T2=(7260,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+6.6+5.9+5.3
log10(k(10 bar)/[mole,m,s]) +7.4+7.0+6.5+6.0
Chebyshev(coeffs=[[12.79,0.649,-0.1595,0.02118],[-1.392,0.7229,-0.06324,-0.02885],[-0.4192,0.2616,0.04594,-0.02173],[-0.2038,0.06664,0.04005,-0.0008001],[-0.09838,0.01056,0.01557,0.005103],[-0.04691,-0.00142,0.00321,0.003072]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -83.13 		H298 (kcal/mol) = -92.79
S298 (cal/mol*K) = -32.77
G298 (kcal/mol) = -83.02
! Library reaction: Unclassified CH2*+H2O(+M)=CH3OH(+M) 2.000e+13 0.000 0.000 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ LOW/ 2.700e+38 -6.300 3.100 / TROE/ 1.507e-01 134 2.38e+03 7.26e+03 / ! Library reaction: Unclassified H2O(3)+CH2(S)(24)(+M)=CH3OH(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.279e+01 6.490e-01 -1.595e-01 2.118e-02 / CHEB/ -1.392e+00 7.229e-01 -6.324e-02 -2.885e-02 / CHEB/ -4.192e-01 2.616e-01 4.594e-02 -2.173e-02 / CHEB/ -2.038e-01 6.664e-02 4.005e-02 -8.001e-04 / CHEB/ -9.838e-02 1.056e-02 1.557e-02 5.103e-03 / CHEB/ -4.691e-02 -1.420e-03 3.210e-03 3.072e-03 /
CH2* + H2O ⇔ CH2 + H2O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
76. Unclassified 195. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(1.51e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.431,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35 		H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: Unclassified CH2*+H2O=CH2+H2O 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified H2O(3)+CH2(S)(24)=H2O(3)+CH2(T)(17) 1.510000e+13 0.000 -0.431
CH2* + CO ⇔ CH2 + CO
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
77. Unclassified 196. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35 		H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: Unclassified CH2*+CO=CH2+CO 9.000000e+12 0.000 0.000 ! Library reaction: Unclassified CO(14)+CH2(S)(24)=CO(14)+CH2(T)(17) 9.000000e+12 0.000 0.000
CH2* + CO2 ⇔ CH2 + CO2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
78. Unclassified 259. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35 		H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: Unclassified CH2*+CO2=CH2+CO2 7.000000e+12 0.000 0.000 ! Library reaction: Unclassified CO2(15)+CH2(S)(24)=CO2(15)+CH2(T)(17) 1.330000e+13 0.000 0.000
CH2* + CO2 ⇔ CH2O + CO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
79. Unclassified 260. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.06
S298 (cal/mol*K) = 3.21
G298 (kcal/mol) = -62.02 		H298 (kcal/mol) = -60.89
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -61.84
! Library reaction: Unclassified CH2*+CO2=CH2O+CO 1.400000e+13 0.000 0.000 ! Library reaction: Unclassified CO2(15)+CH2(S)(24)=CO(14)+CH2O(19) 6.620000e+12 0.000 0.000
CH2O + H ⇔ CH2OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
80. Unclassified 552. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+5.0+4.5+4.1
log10(k(10 bar)/[mole,m,s]) +5.2+5.5+5.3+5.0
Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3.6,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6.53,'kcal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1290,'K'), T2=(4160,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.4+4.8+5.0+4.9
log10(k(10 bar)/[mole,m,s]) +3.3+5.2+5.6+5.7
Chebyshev(coeffs=[[9.319,0.3393,-0.1702,-0.02239],[1.836,1.074,0.08006,0.0101],[-0.1731,0.2528,-0.002272,-0.009666],[-0.1609,0.03651,0.01359,0.0008693],[-0.06801,-0.0004993,0.01132,0.004663],[-0.01816,-0.005961,0.0007072,0.0009766]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -30.21
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -23.85 		H298 (kcal/mol) = -30.08
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -23.71
! Library reaction: Unclassified CH2O+H(+M)=CH2OH(+M) 5.400e+11 0.454 3.600 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ LOW/ 1.270e+32 -4.820 6.530 / TROE/ 7.187e-01 103 1.29e+03 4.16e+03 / ! Library reaction: Unclassified H(6)+CH2O(19)(+M)=CH2OH(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.319e+00 3.393e-01 -1.702e-01 -2.239e-02 / CHEB/ 1.836e+00 1.074e+00 8.006e-02 1.010e-02 / CHEB/ -1.731e-01 2.528e-01 -2.272e-03 -9.666e-03 / CHEB/ -1.609e-01 3.651e-02 1.359e-02 8.693e-04 / CHEB/ -6.801e-02 -4.993e-04 1.132e-02 4.663e-03 / CHEB/ -1.816e-02 -5.961e-03 7.072e-04 9.766e-04 /
CH2O + H ⇔ CH3O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
81. Unclassified 43. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.2+3.7+3.1+2.6
log10(k(10 bar)/[mole,m,s]) +5.0+4.7+4.1+3.6
Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2.6,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5.56,'kcal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1560,'K'), T2=(4200,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.5+4.7+4.5+4.3
log10(k(10 bar)/[mole,m,s]) +5.1+5.5+5.4+5.3
Chebyshev(coeffs=[[10.01,1.467,-0.2085,-0.02567],[0.5835,0.4192,0.1385,-0.001014],[-0.3163,0.06977,0.04134,0.01354],[-0.1041,-0.003944,0.003446,0.004347],[-0.01585,-0.009882,-0.003598,5.924e-05],[0.01078,-0.004772,-0.002382,-0.0005639]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -21.13
S298 (cal/mol*K) = -23.71
G298 (kcal/mol) = -14.07 		H298 (kcal/mol) = -20.99
S298 (cal/mol*K) = -23.71
G298 (kcal/mol) = -13.93
! Library reaction: Unclassified CH2O+H(+M)=CH3O(+M) 5.400e+11 0.454 2.600 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ LOW/ 2.200e+30 -4.800 5.560 / TROE/ 7.580e-01 94 1.56e+03 4.2e+03 / ! Library reaction: Unclassified H(6)+CH2O(19)(+M)=CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.001e+01 1.467e+00 -2.085e-01 -2.567e-02 / CHEB/ 5.835e-01 4.192e-01 1.385e-01 -1.014e-03 / CHEB/ -3.163e-01 6.977e-02 4.134e-02 1.354e-02 / CHEB/ -1.041e-01 -3.944e-03 3.446e-03 4.347e-03 / CHEB/ -1.585e-02 -9.882e-03 -3.598e-03 5.924e-05 / CHEB/ 1.078e-02 -4.772e-03 -2.382e-03 -5.639e-04 /
CH2O + H ⇔ H2 + HCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
82. Unclassified 68. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.8+7.2+7.5
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3.275,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.0+7.5+7.8
Arrhenius(A=(7.149e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2.742,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.11
S298 (cal/mol*K) = 5.15
G298 (kcal/mol) = -17.65 		H298 (kcal/mol) = -15.90
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = -17.43
! Library reaction: Unclassified CH2O+H=H2+HCO 2.300000e+10 1.050 3.275 ! Library reaction: Unclassified H(6)+CH2O(19)=H2(9)+HCO(16) 7.149000e+07 1.900 2.742
CH2O + O ⇔ HCO + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
83. Unclassified 69. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.8+7.1+7.2
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3.54,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+7.0+7.2
Arrhenius(A=(4.244e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2.762,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.59
S298 (cal/mol*K) = 6.74
G298 (kcal/mol) = -16.60 		H298 (kcal/mol) = -14.50
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = -16.53
! Library reaction: Unclassified CH2O+O=HCO+OH 3.900000e+13 0.000 3.540 ! Library reaction: Unclassified O(7)+CH2O(19)=OH(8)+HCO(16) 4.244000e+11 0.570 2.762
CH2O + OH ⇔ H2O + HCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
84. Unclassified 70. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.5+7.6+7.8
Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-0.447,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.3+7.4
Arrhenius(A=(8.338e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1.055,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -30.78
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -31.54 		H298 (kcal/mol) = -30.46
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -31.19
! Library reaction: Unclassified CH2O+OH=H2O+HCO 6.860000e+09 1.180 -0.447 ! Library reaction: Unclassified OH(8)+CH2O(19)=H2O(3)+HCO(16) 8.338000e+07 1.630 -1.055
CH2O + O2 ⇔ HCO + HO2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
85. Unclassified 71. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5-0.7+2.2+3.6
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7-1.0+2.1+3.8
Arrhenius(A=(329700,'cm^3/(mol*s)'), n=2.5, Ea=(36.46,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 38.99
S298 (cal/mol*K) = 7.06
G298 (kcal/mol) = 36.89 		H298 (kcal/mol) = 39.14
S298 (cal/mol*K) = 7.05
G298 (kcal/mol) = 37.04
! Library reaction: Unclassified CH2O+O2=HCO+HO2 1.000000e+14 0.000 40.000 ! Library reaction: Unclassified O2(2)+CH2O(19)=HO2(12)+HCO(16) 3.297000e+05 2.500 36.460
CH2O + HO2 ⇔ H2O2 + HCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
86. Unclassified 101. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.9+5.1+5.8
Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10.205,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.1+5.3+6.0
Arrhenius(A=(71110,'cm^3/(mol*s)'), n=2.5, Ea=(10.21,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.51
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -0.27 		H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = 0.01
! Library reaction: Unclassified CH2O+HO2=H2O2+HCO 4.110000e+04 2.500 10.205 ! Library reaction: Unclassified HO2(12)+CH2O(19)=H2O2(13)+HCO(16) 7.111000e+04 2.500 10.210
CH + CH2O ⇔ CH2CO + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
87. Unclassified 291. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.1+8.1+8.0
Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.515,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.1+8.1+8.0
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.517,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.56
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = -73.35 		H298 (kcal/mol) = -75.82
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -73.28
! Library reaction: Unclassified CH+CH2O=CH2CO+H 9.460000e+13 0.000 -0.515 ! Library reaction: Unclassified CH(5)+CH2O(19)=H(6)+CH2CO(27) 9.640000e+13 0.000 -0.517
CH3 + H ⇔ CH4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
88. Unclassified 9. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+6.7+6.0+5.5
log10(k(10 bar)/[mole,m,s]) +7.6+7.2+6.7+6.3
Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(0.383,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2.44,'kcal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2940,'K'), T2=(6960,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+7.4+6.8+6.3
log10(k(10 bar)/[mole,m,s]) +8.2+7.9+7.4+7.0
Chebyshev(coeffs=[[13.36,0.8801,-0.1639,-0.001147],[-0.8841,0.5802,0.01664,-0.01629],[-0.3939,0.1403,0.03929,0.001229],[-0.1846,0.03723,0.01392,0.002685],[-0.08495,0.009286,0.003576,0.001052],[-0.03804,0.002021,0.0007377,0.0002221]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -105.04
S298 (cal/mol*K) = -29.24
G298 (kcal/mol) = -96.33 		H298 (kcal/mol) = -104.98
S298 (cal/mol*K) = -29.31
G298 (kcal/mol) = -96.24
! Library reaction: Unclassified CH3+H(+M)=CH4(+M) 3.175e+15 -0.630 0.383 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 6.193e+32 -4.760 2.440 / TROE/ 7.830e-01 74 2.94e+03 6.96e+03 / ! Library reaction: Unclassified H(6)+CH3(18)(+M)=CH4(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.336e+01 8.801e-01 -1.639e-01 -1.147e-03 / CHEB/ -8.841e-01 5.802e-01 1.664e-02 -1.629e-02 / CHEB/ -3.939e-01 1.403e-01 3.929e-02 1.229e-03 / CHEB/ -1.846e-01 3.723e-02 1.392e-02 2.685e-03 / CHEB/ -8.495e-02 9.286e-03 3.576e-03 1.052e-03 / CHEB/ -3.804e-02 2.021e-03 7.377e-04 2.221e-04 /
CH3 + O ⇔ CH2O + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
89. Unclassified 31. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(5.722e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.51
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -66.97 		H298 (kcal/mol) = -68.62
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -67.08
! Library reaction: Unclassified CH3+O=CH2O+H 8.430000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+CH3(18)=H(6)+CH2O(19) 5.722000e+13 0.000 0.000
CH3 + OH ⇔ CH3OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
90. Unclassified 1072. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+6.8+6.2+5.6
log10(k(10 bar)/[mole,m,s]) +7.7+7.3+6.8+6.3
Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3.1,'kcal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5400,'K'), T2=(8370,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.4+6.8+6.2
log10(k(10 bar)/[mole,m,s]) +7.7+7.7+7.3+6.9
Chebyshev(coeffs=[[13.23,0.5409,-0.1143,0.01174],[-0.8098,0.7074,-0.07442,-0.01654],[-0.4485,0.2927,0.02882,-0.01742],[-0.2232,0.08481,0.03546,-0.001679],[-0.107,0.01564,0.01589,0.004325],[-0.05032,-0.000742,0.00363,0.002936]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -92.11
S298 (cal/mol*K) = -32.96
G298 (kcal/mol) = -82.29 		H298 (kcal/mol) = -91.97
S298 (cal/mol*K) = -32.81
G298 (kcal/mol) = -82.19
! Library reaction: Unclassified CH3+OH(+M)=CH3OH(+M) 6.300e+13 0.000 0.000 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ LOW/ 2.700e+38 -6.300 3.100 / TROE/ 2.105e-01 83.5 5.4e+03 8.37e+03 / ! Library reaction: Unclassified OH(8)+CH3(18)(+M)=CH3OH(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.323e+01 5.409e-01 -1.143e-01 1.174e-02 / CHEB/ -8.098e-01 7.074e-01 -7.442e-02 -1.654e-02 / CHEB/ -4.485e-01 2.927e-01 2.882e-02 -1.742e-02 / CHEB/ -2.232e-01 8.481e-02 3.546e-02 -1.679e-03 / CHEB/ -1.070e-01 1.564e-02 1.589e-02 4.325e-03 / CHEB/ -5.032e-02 -7.420e-04 3.630e-03 2.936e-03 /
CH3 + OH ⇔ CH2 + H2O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
91. Unclassified 198. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.4+6.0+6.4
Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5.42,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.5+6.2+6.7
Arrhenius(A=(44640,'cm^3/(mol*s)'), n=2.57, Ea=(3.998,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.11
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = -8.50 		H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -8.58
! Library reaction: Unclassified CH3+OH=CH2+H2O 5.600000e+07 1.600 5.420 ! Library reaction: Unclassified OH(8)+CH3(18)=H2O(3)+CH2(T)(17) 4.464000e+04 2.570 3.998
CH3 + OH ⇔ CH2* + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
92. Unclassified 163. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.0+6.9+6.8
Arrhenius(A=(7.81e+15,'cm^3/(mol*s)'), n=-0.91, Ea=(0.546,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = 0.84 		H298 (kcal/mol) = 0.82
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = 0.83
! Library reaction: Unclassified CH3+OH=CH2*+H2O 1.250000e+14 0.000 0.000 ! Library reaction: Unclassified OH(8)+CH3(18)=H2O(3)+CH2(S)(24) 7.810000e+15 -0.910 0.546
CH3 + O2 ⇔ CH3O + O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
93. Unclassified 35. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+1.2+3.3+4.3
Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28.8,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+0.7+2.8+3.8
Arrhenius(A=(8.104e+12,'cm^3/(mol*s)'), n=0, Ea=(28.297,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 29.46
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = 29.74 		H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = 29.80
! Library reaction: Unclassified CH3+O2=CH3O+O 3.083000e+13 0.000 28.800 ! Library reaction: Unclassified O2(2)+CH3(18)=O(7)+CH3O(26) 8.104000e+12 0.000 28.297
CH3 + O2 ⇔ CH2O + OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
94. Unclassified 20. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+2.6+3.3+3.6
Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8.94,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.4+3.7+4.4
Arrhenius(A=(99.77,'cm^3/(mol*s)'), n=2.86, Ea=(9.768,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.09
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -52.32 		H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -52.54
! Library reaction: Unclassified CH3+O2=CH2O+OH 3.600000e+10 0.000 8.940 ! Library reaction: Unclassified O2(2)+CH3(18)=OH(8)+CH2O(19) 9.977000e+01 2.860 9.768
CH3 + HO2 ⇔ CH4 + O2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
95. Unclassified 1. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.6+6.8
Arrhenius(A=(126900,'cm^3/(mol*s)'), n=2.228, Ea=(-3.022,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.94
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -53.69 		H298 (kcal/mol) = -55.81
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -53.54
! Library reaction: Unclassified CH3+HO2=CH4+O2 1.000000e+12 0.000 0.000 ! Library reaction: Unclassified HO2(12)+CH3(18)=O2(2)+CH4(1) 1.269000e+05 2.228 -3.022
CH3 + HO2 ⇔ CH3O + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
96. Unclassified 34. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.1+7.0+7.0
Arrhenius(A=(8.821e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.59,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -23.75 		H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -23.77
! Library reaction: Unclassified CH3+HO2=CH3O+OH 2.411000e+13 0.000 0.000 ! Library reaction: Unclassified HO2(12)+CH3(18)=OH(8)+CH3O(26) 8.821000e+12 0.000 -0.590
CH3 + H2O2 ⇔ CH4 + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
97. Unclassified 102. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.5+5.1+5.4
Arrhenius(A=(0.760518,'m^3/(mol*s)'), n=1.80664, Ea=(15.7585,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.3317, dn = +|- 0.0379229, dEa = +|- 0.198253 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.5+6.0
Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5.18,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.6+3.6+4.6
Arrhenius(A=(47780,'cm^3/(mol*s)'), n=2.5, Ea=(21,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.46
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -16.53 		H298 (kcal/mol) = 17.46
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = 16.51
! Library reaction: Unclassified CH3+H2O2=CH4+HO2 2.450000e+04 2.470 5.180 ! Library reaction: Unclassified HO2(12)+CH4(1)=H2O2(13)+CH3(18) 4.778000e+04 2.500 21.000
CH + CH3 ⇔ C2H3 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
99. Unclassified 113. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.062e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.13
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -52.11 		H298 (kcal/mol) = -54.47
S298 (cal/mol*K) = -6.85
G298 (kcal/mol) = -52.43
! Library reaction: Unclassified CH+CH3=C2H3+H 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH(5)+CH3(18)=H(6)+C2H3(28) 3.062000e+13 0.000 0.000
CH3 + HCO ⇔ CH4 + CO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
100. Unclassified 89. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.39
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -86.95 		H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -86.82
! Library reaction: Unclassified CH3+HCO=CH4+CO 8.480000e+12 0.000 0.000 ! Library reaction: Unclassified HCO(16)+CH3(18)=CO(14)+CH4(1) 5.300000e+12 0.000 0.000
CH2O + CH3 ⇔ CH4 + HCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
101. Unclassified 72. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.7+5.6+6.2
Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5.86,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.6+6.1
Arrhenius(A=(32.13,'cm^3/(mol*s)'), n=3.36, Ea=(4.31,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.95
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -16.80 		H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = -16.50
! Library reaction: Unclassified CH2O+CH3=CH4+HCO 3.320000e+03 2.810 5.860 ! Library reaction: Unclassified CH2O(19)+CH3(18)=HCO(16)+CH4(1) 3.213000e+01 3.360 4.310
CH2 + CH3 ⇔ C2H4 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
102. Unclassified 199. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.824e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -64.23
S298 (cal/mol*K) = -13.00
G298 (kcal/mol) = -60.36 		H298 (kcal/mol) = -63.97
S298 (cal/mol*K) = -13.17
G298 (kcal/mol) = -60.05
! Library reaction: Unclassified CH2+CH3=C2H4+H 4.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH2(T)(17)+CH3(18)=H(6)+C2H4(29) 9.824000e+13 0.000 0.000
CH2* + CH3 ⇔ C2H4 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
103. Unclassified 164. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.2+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.57,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.3+7.2+7.2
Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.497,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -73.21
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -69.70 		H298 (kcal/mol) = -72.95
S298 (cal/mol*K) = -11.73
G298 (kcal/mol) = -69.46
! Library reaction: Unclassified CH2*+CH3=C2H4+H 1.200000e+13 0.000 -0.570 ! Library reaction: Unclassified CH2(S)(24)+CH3(18)=H(6)+C2H4(29) 1.400000e+13 0.000 -0.497
CH3 + CH3 ⇔ C2H6
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
104. Unclassified 63. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.3+6.6+5.9
log10(k(10 bar)/[mole,m,s]) +7.7+7.5+7.0+6.5
Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(0.62,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6.22,'kcal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1040,'K'), T2=(4970,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.1+6.5+5.9
log10(k(10 bar)/[mole,m,s]) +7.4+7.2+6.9+6.4
Chebyshev(coeffs=[[12.94,0.3471,-0.06997,0.006099],[-0.7812,0.5601,-0.08562,-0.00305],[-0.4878,0.3276,-0.01385,-0.0131],[-0.2598,0.1489,0.018,-0.008442],[-0.1332,0.05339,0.01856,-0.001042],[-0.06537,0.01377,0.01009,0.002193]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -90.26
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -78.95 		H298 (kcal/mol) = -90.16
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -78.86
! Library reaction: Unclassified CH3+CH3(+M)=C2H6(+M) 4.240e+16 -0.970 0.620 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 3.540e+50 -9.670 6.220 / TROE/ 5.325e-01 151 1.04e+03 4.97e+03 / ! Library reaction: Unclassified CH3(18)+CH3(18)(+M)=C2H6(30)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.294e+01 3.471e-01 -6.997e-02 6.099e-03 / CHEB/ -7.812e-01 5.601e-01 -8.562e-02 -3.050e-03 / CHEB/ -4.878e-01 3.276e-01 -1.385e-02 -1.310e-02 / CHEB/ -2.598e-01 1.489e-01 1.800e-02 -8.442e-03 / CHEB/ -1.332e-01 5.339e-02 1.856e-02 -1.042e-03 / CHEB/ -6.537e-02 1.377e-02 1.009e-02 2.193e-03 /
CH3 + CH3 ⇔ C2H5 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
105. Unclassified 45. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+5.1+5.9+6.3
Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10.6,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.9+5.7+6.1
Arrhenius(A=(7.621e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 10.24
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = 12.11 		H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 12.75
! Library reaction: Unclassified CH3+CH3=C2H5+H 1.408000e+13 0.100 10.600 ! Library reaction: Unclassified CH3(18)+CH3(18)=H(6)+C2H5(31) 7.621000e+12 0.100 10.600
C2H + CH3 ⇔ C3H3 + H
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
107. Unclassified 582. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+8.0+8.0+8.0
log10(k(10 bar)/[mole,m,s]) +7.8+7.9+8.0+8.0
Chebyshev(coeffs=[[13.83,-0.2698,-0.1487,-0.05041],[0.1509,0.249,0.1278,0.03418],[0.01462,0.03241,0.0254,0.01557],[-0.007836,-0.008609,-0.002631,0.001408],[-0.006429,-0.008548,-0.005092,-0.002007],[-0.002688,-0.003309,-0.002407,-0.0014]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -35.64
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -33.08 		H298 (kcal/mol) = -34.53
S298 (cal/mol*K) = -9.29
G298 (kcal/mol) = -31.76
! Library reaction: Unclassified C2H+CH3=C3H3+H 2.410000e+13 0.000 0.000 ! Library reaction: Unclassified CH3(18)+C2H(21)(+M)=H(6)+C3H3(635)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.383e+01 -2.698e-01 -1.487e-01 -5.041e-02 / CHEB/ 1.509e-01 2.490e-01 1.278e-01 3.418e-02 / CHEB/ 1.462e-02 3.241e-02 2.540e-02 1.557e-02 / CHEB/ -7.836e-03 -8.609e-03 -2.631e-03 1.408e-03 / CHEB/ -6.429e-03 -8.548e-03 -5.092e-03 -2.007e-03 / CHEB/ -2.688e-03 -3.309e-03 -2.407e-03 -1.400e-03 /
CH3O + H ⇔ CH3OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
108. Unclassified 1106. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.1+5.3+4.6+4.1
log10(k(10 bar)/[mole,m,s]) +7.0+6.3+5.6+5.1
Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3.025,'kcal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2840,'K'), T2=(45600,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.3-9.9-2.8+0.6
log10(k(10 bar)/[mole,m,s]) -31.6-9.0-1.8+1.6
Chebyshev(coeffs=[[-29.81,1.578,-0.1991,-0.04289],[32.97,0.3837,0.1591,0.01475],[-0.3618,0.06254,0.04484,0.02153],[-0.1865,-0.01701,-0.000787,0.007236],[-0.08848,-0.01192,-0.00647,-0.001287],[-0.03876,-0.004296,-0.003404,-0.001997]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -105.15
S298 (cal/mol*K) = -26.09
G298 (kcal/mol) = -97.37 		H298 (kcal/mol) = 105.16
S298 (cal/mol*K) = 25.90
G298 (kcal/mol) = 97.45
! Library reaction: Unclassified CH3O+H(+M)=CH3OH(+M) 5.000e+13 0.000 0.000 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ LOW/ 8.600e+28 -4.000 3.025 / TROE/ 8.902e-01 144 2.84e+03 4.56e+04 / ! Library reaction: Unclassified CH3OH(25)(+M)=H(6)+CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.981e+01 1.578e+00 -1.991e-01 -4.289e-02 / CHEB/ 3.297e+01 3.837e-01 1.591e-01 1.475e-02 / CHEB/ -3.618e-01 6.254e-02 4.484e-02 2.153e-02 / CHEB/ -1.865e-01 -1.701e-02 -7.870e-04 7.236e-03 / CHEB/ -8.848e-02 -1.192e-02 -6.470e-03 -1.287e-03 / CHEB/ -3.876e-02 -4.296e-03 -3.404e-03 -1.997e-03 /
CH3O + H ⇔ CH2OH + H
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
109. Unclassified 541. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.3+5.6+5.8
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+7.0+7.2
Arrhenius(A=(1.29e+07,'cm^3/(mol*s)'), n=1.82, Ea=(-0.703,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79 		H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79
! Library reaction: Unclassified CH3O+H=CH2OH+H 3.400000e+06 1.600 0.000 ! Library reaction: Unclassified H(6)+CH3O(26)=H(6)+CH2OH(32) 1.290000e+07 1.820 -0.703
CH3O + H ⇔ CH2O + H2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
110. Unclassified 36. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.5+7.5
Arrhenius(A=(3.79e+13,'cm^3/(mol*s)'), n=0, Ea=(0.596,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.07
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -83.10 		H298 (kcal/mol) = -83.21
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -83.24
! Library reaction: Unclassified CH3O+H=CH2O+H2 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+CH3O(26)=H2(9)+CH2O(19) 3.790000e+13 0.000 0.596
CH3O + H ⇔ CH3 + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
111. Unclassified 37. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.8+7.7
Arrhenius(A=(3.88e+14,'cm^3/(mol*s)'), n=-0.264, Ea=(-0.026,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.04
S298 (cal/mol*K) = 6.86
G298 (kcal/mol) = -15.08 		H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = 6.91
G298 (kcal/mol) = -15.26
! Library reaction: Unclassified CH3O+H=CH3+OH 3.200000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+CH3O(26)=OH(8)+CH3(18) 3.880000e+14 -0.264 -0.026
CH3O + H ⇔ CH2* + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
112. Unclassified 165. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.5+6.6+6.6
Arrhenius(A=(1.97e+11,'cm^3/(mol*s)'), n=0.414, Ea=(0.243,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.17
S298 (cal/mol*K) = 6.94
G298 (kcal/mol) = -14.24 		H298 (kcal/mol) = -12.38
S298 (cal/mol*K) = 6.87
G298 (kcal/mol) = -14.42
! Library reaction: Unclassified CH3O+H=CH2*+H2O 1.600000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+CH3O(26)=H2O(3)+CH2(S)(24) 1.970000e+11 0.414 0.243
CH3O + O ⇔ CH2O + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
113. Unclassified 38. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -81.55
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -82.06 		H298 (kcal/mol) = -81.81
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -82.34
! Library reaction: Unclassified CH3O+O=CH2O+OH 1.000000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+CH3O(26)=OH(8)+CH2O(19) 3.780000e+12 0.000 0.000
CH3O + OH ⇔ CH2O + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
114. Unclassified 39. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.74
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -97.00 		H298 (kcal/mol) = -97.77
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -97.00
! Library reaction: Unclassified CH3O+OH=CH2O+H2O 5.000000e+12 0.000 0.000 ! Library reaction: Unclassified OH(8)+CH3O(26)=H2O(3)+CH2O(19) 1.810000e+13 0.000 0.000
CH3O + O2 ⇔ CH2O + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
115. Unclassified 40. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.2+6.3+7.1
Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3.53,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.2+4.4+4.5
Arrhenius(A=(6.32e+10,'cm^3/(mol*s)'), n=0, Ea=(2.603,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.97
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -28.57 		H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -28.77
! Library reaction: Unclassified CH3O+O2=CH2O+HO2 4.280000e-13 7.600 -3.530 ! Library reaction: Unclassified O2(2)+CH3O(26)=HO2(12)+CH2O(19) 6.320000e+10 0.000 2.603
CH2OH + H ⇔ CH3OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
116. Unclassified 1074. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+5.3+4.5+3.9
log10(k(10 bar)/[mole,m,s]) +6.8+6.2+5.5+4.9
Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3.3,'kcal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1810,'K'), T2=(5080,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.1+6.5+5.8+5.2
log10(k(10 bar)/[mole,m,s]) +7.4+7.2+6.7+6.2
Chebyshev(coeffs=[[12.34,1.171,-0.2322,0.005512],[-0.7787,0.6927,0.1158,-0.04879],[-0.4603,0.1452,0.08661,0.01283],[-0.2085,-0.009997,0.0226,0.01779],[-0.09337,-0.0185,-0.004206,0.005655],[-0.04021,-0.009366,-0.00576,-0.0005912]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -96.06
S298 (cal/mol*K) = -28.46
G298 (kcal/mol) = -87.58 		H298 (kcal/mol) = -96.08
S298 (cal/mol*K) = -28.26
G298 (kcal/mol) = -87.66
! Library reaction: Unclassified CH2OH+H(+M)=CH3OH(+M) 1.800e+13 0.000 0.000 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ LOW/ 3.000e+31 -4.800 3.300 / TROE/ 7.679e-01 338 1.81e+03 5.08e+03 / ! Library reaction: Unclassified H(6)+CH2OH(32)(+M)=CH3OH(25)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.234e+01 1.171e+00 -2.322e-01 5.512e-03 / CHEB/ -7.787e-01 6.927e-01 1.158e-01 -4.879e-02 / CHEB/ -4.603e-01 1.452e-01 8.661e-02 1.283e-02 / CHEB/ -2.085e-01 -9.997e-03 2.260e-02 1.779e-02 / CHEB/ -9.337e-02 -1.850e-02 -4.206e-03 5.655e-03 / CHEB/ -4.021e-02 -9.366e-03 -5.760e-03 -5.912e-04 /
CH2OH + H ⇔ CH2O + H2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
117. Unclassified 542. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.44e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -73.99
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -73.32 		H298 (kcal/mol) = -74.13
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -73.46
! Library reaction: Unclassified CH2OH+H=CH2O+H2 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+CH2OH(32)=H2(9)+CH2O(19) 2.440000e+13 0.000 0.000
CH2OH + H ⇔ CH3 + OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
118. Unclassified 543. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+8.0+8.0
Arrhenius(A=(2.006e+13,'cm^3/(mol*s)'), n=0.198, Ea=(-0.241,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.96
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -5.30 		H298 (kcal/mol) = -4.11
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -5.47
! Library reaction: Unclassified CH2OH+H=CH3+OH 1.200000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+CH2OH(32)=OH(8)+CH3(18) 2.006000e+13 0.198 -0.241
CH2OH + H ⇔ CH2* + H2O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
119. Unclassified 544. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.6+6.7+6.8
Arrhenius(A=(1.28e+11,'cm^3/(mol*s)'), n=0.516, Ea=(0.215,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = 4.58
G298 (kcal/mol) = -4.46 		H298 (kcal/mol) = -3.29
S298 (cal/mol*K) = 4.51
G298 (kcal/mol) = -4.64
! Library reaction: Unclassified CH2OH+H=CH2*+H2O 6.000000e+12 0.000 0.000 ! Library reaction: Unclassified H(6)+CH2OH(32)=H2O(3)+CH2(S)(24) 1.280000e+11 0.516 0.215
CH2OH + O ⇔ CH2O + OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
120. Unclassified 545. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -72.47
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -72.27 		H298 (kcal/mol) = -72.73
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -72.55
! Library reaction: Unclassified CH2OH+O=CH2O+OH 1.000000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+CH2OH(32)=OH(8)+CH2O(19) 9.030000e+13 0.000 0.000
CH2OH + OH ⇔ CH2O + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
121. Unclassified 546. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.66
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -87.21 		H298 (kcal/mol) = -88.69
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -87.21
! Library reaction: Unclassified CH2OH+OH=CH2O+H2O 5.000000e+12 0.000 0.000 ! Library reaction: Unclassified OH(8)+CH2OH(32)=H2O(3)+CH2O(19) 2.410000e+13 0.000 0.000
CH2OH + O2 ⇔ CH2O + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
122. Unclassified 547. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.1+7.1+7.2
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0.9,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.0+7.3+7.5
Arrhenius(A=(7.298e+13,'cm^3/(mol*s)'), n=0, Ea=(3.736,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -18.78 		H298 (kcal/mol) = -19.09
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = -18.99
! Library reaction: Unclassified CH2OH+O2=CH2O+HO2 1.800000e+13 0.000 0.900 ! Library reaction: Unclassified O2(2)+CH2OH(32)=HO2(12)+CH2O(19) 7.298000e+13 0.000 3.736
CH4 + H ⇔ CH3 + H2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
123. Unclassified 16. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.3+6.4+7.0
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10.84,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.1+6.2+6.9
Arrhenius(A=(478100,'cm^3/(mol*s)'), n=2.5, Ea=(9.588,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.84
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -0.84 		H298 (kcal/mol) = 0.77
S298 (cal/mol*K) = 5.71
G298 (kcal/mol) = -0.93
! Library reaction: Unclassified CH4+H=CH3+H2 6.600000e+08 1.620 10.840 ! Library reaction: Unclassified H(6)+CH4(1)=H2(9)+CH3(18) 4.781000e+05 2.500 9.588
CH4 + O ⇔ CH3 + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
124. Unclassified 32. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.6+6.5+7.0
Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8.6,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.7+6.6+7.1
Arrhenius(A=(6.786e+08,'cm^3/(mol*s)'), n=1.56, Ea=(8.485,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = 0.20 		H298 (kcal/mol) = 2.17
S298 (cal/mol*K) = 7.36
G298 (kcal/mol) = -0.02
! Library reaction: Unclassified CH4+O=CH3+OH 1.020000e+09 1.500 8.600 ! Library reaction: Unclassified O(7)+CH4(1)=OH(8)+CH3(18) 6.786000e+08 1.560 8.485
CH4 + OH ⇔ CH3 + H2O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
125. Unclassified 5. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.1+6.6+6.9
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3.12,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.6+6.9
Arrhenius(A=(983900,'cm^3/(mol*s)'), n=2.182, Ea=(2.446,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = 3.05
G298 (kcal/mol) = -14.74 		H298 (kcal/mol) = -13.79
S298 (cal/mol*K) = 3.02
G298 (kcal/mol) = -14.68
! Library reaction: Unclassified CH4+OH=CH3+H2O 1.000000e+08 1.600 3.120 ! Library reaction: Unclassified OH(8)+CH4(1)=H2O(3)+CH3(18) 9.839000e+05 2.182 2.446
CH + CH4 ⇔ C2H4 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
126. Unclassified 47. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.397,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = -8.45
G298 (kcal/mol) = -57.77 		H298 (kcal/mol) = -59.94
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -57.44
! Library reaction: Unclassified CH+CH4=C2H4+H 6.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH(5)+CH4(1)=H(6)+C2H4(29) 3.000000e+13 0.000 -0.397
CH2 + CH4 ⇔ CH3 + CH3
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
127. Unclassified 200. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.6+5.5+6.1
Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8.27,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.6+5.5+6.1
Arrhenius(A=(2.483e+06,'cm^3/(mol*s)'), n=2, Ea=(8.27,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.72
S298 (cal/mol*K) = 1.73
G298 (kcal/mol) = -6.24 		H298 (kcal/mol) = -5.62
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = -6.11
! Library reaction: Unclassified CH2+CH4=CH3+CH3 2.460000e+06 2.000 8.270 ! Library reaction: Unclassified CH2(T)(17)+CH4(1)=CH3(18)+CH3(18) 2.483000e+06 2.000 8.270
CH2* + CH4 ⇔ CH3 + CH3
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
128. Unclassified 166. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.3+7.3+7.3
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.57,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.3+7.3
Arrhenius(A=(1.867e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.497,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.70
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = -15.58 		H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = 3.06
G298 (kcal/mol) = -15.52
! Library reaction: Unclassified CH2*+CH4=CH3+CH3 1.600000e+13 0.000 -0.570 ! Library reaction: Unclassified CH2(S)(24)+CH4(1)=CH3(18)+CH3(18) 1.867000e+13 0.000 -0.497
C2H + CH4 ⇔ C2H2 + CH3
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
129. Unclassified 141. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.2+6.2
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0.5,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.0+7.0+7.0
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -27.50 		H298 (kcal/mol) = -28.35
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = -28.03
! Library reaction: Unclassified C2H+CH4=C2H2+CH3 1.810000e+12 0.000 0.500 ! Library reaction: Unclassified CH4(1)+C2H(21)=CH3(18)+C2H2(22) 1.300000e+13 0.000 0.600
CH3OH + H ⇔ CH2OH + H2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
130. Unclassified 1049. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.5+7.2+7.6
Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4.87,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.0+6.8+7.3
Arrhenius(A=(1.55e+06,'cm^3/(mol*s)'), n=2.351, Ea=(5.912,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.14
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = -9.59 		H298 (kcal/mol) = -8.13
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -9.51
! Library reaction: Unclassified CH3OH+H=CH2OH+H2 1.700000e+07 2.100 4.870 ! Library reaction: Unclassified H(6)+CH3OH(25)=H2(9)+CH2OH(32) 1.550000e+06 2.351 5.912
CH3OH + H ⇔ CH3O + H2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
131. Unclassified 1050. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.6+7.0
Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4.87,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.7+5.9+6.6
Arrhenius(A=(5.49e+06,'cm^3/(mol*s)'), n=2.147, Ea=(11.134,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.94
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = 0.20 		H298 (kcal/mol) = 0.96
S298 (cal/mol*K) = 2.29
G298 (kcal/mol) = 0.27
! Library reaction: Unclassified CH3OH+H=CH3O+H2 4.200000e+06 2.100 4.870 ! Library reaction: Unclassified H(6)+CH3OH(25)=H2(9)+CH3O(26) 5.490000e+06 2.147 11.134
CH3OH + O ⇔ CH2OH + OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
132. Unclassified 1051. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.4+7.1+7.5
Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3.1,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.2+6.6+6.8
Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=0, Ea=(5.306,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.62
S298 (cal/mol*K) = 6.45
G298 (kcal/mol) = -8.54 		H298 (kcal/mol) = -6.73
S298 (cal/mol*K) = 6.31
G298 (kcal/mol) = -8.61
! Library reaction: Unclassified CH3OH+O=CH2OH+OH 3.880000e+05 2.500 3.100 ! Library reaction: Unclassified O(7)+CH3OH(25)=OH(8)+CH2OH(32) 2.470000e+13 0.000 5.306
CH3OH + O ⇔ CH3O + OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
133. Unclassified 1052. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.5+6.3+6.8
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.9+5.6+5.9
Arrhenius(A=(8.2e+12,'cm^3/(mol*s)'), n=0, Ea=(9.04,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.46
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = 1.24 		H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = 1.18
! Library reaction: Unclassified CH3OH+O=CH3O+OH 1.300000e+05 2.500 5.000 ! Library reaction: Unclassified O(7)+CH3OH(25)=OH(8)+CH3O(26) 8.200000e+12 0.000 9.040
CH3OH + OH ⇔ CH2OH + H2O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
134. Unclassified 1053. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.3+6.6+6.9
Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.84,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.8+7.1
Arrhenius(A=(142000,'cm^3/(mol*s)'), n=2.37, Ea=(-0.965,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.81
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -23.48 		H298 (kcal/mol) = -22.68
S298 (cal/mol*K) = 1.97
G298 (kcal/mol) = -23.27
! Library reaction: Unclassified CH3OH+OH=CH2OH+H2O 1.440000e+06 2.000 -0.840 ! Library reaction: Unclassified OH(8)+CH3OH(25)=H2O(3)+CH2OH(32) 1.420000e+05 2.370 -0.965
CH3OH + OH ⇔ CH3O + H2O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
135. Unclassified 1054. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+6.9+7.2
Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1.5,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.3+6.8+7.1
Arrhenius(A=(16000,'cm^3/(mol*s)'), n=2.7, Ea=(0.053,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -13.70 		H298 (kcal/mol) = -13.60
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = -13.48
! Library reaction: Unclassified CH3OH+OH=CH3O+H2O 6.300000e+06 2.000 1.500 ! Library reaction: Unclassified OH(8)+CH3OH(25)=H2O(3)+CH3O(26) 1.600000e+04 2.700 0.053
CH3 + CH3OH ⇔ CH2OH + CH4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
136. Unclassified 1063. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.8+4.8+5.3
Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9.94,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.0+5.2+5.9
Arrhenius(A=(665,'cm^3/(mol*s)'), n=3.03, Ea=(8.72,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = -0.78
G298 (kcal/mol) = -8.74 		H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = -8.58
! Library reaction: Unclassified CH3+CH3OH=CH2OH+CH4 3.000000e+07 1.500 9.940 ! Library reaction: Unclassified CH3(18)+CH3OH(25)=CH2OH(32)+CH4(1) 6.650000e+02 3.030 8.720
CH3 + CH3OH ⇔ CH3O + CH4
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
137. Unclassified 1064. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.3+4.9
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9.94,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.2+4.3+4.9
Arrhenius(A=(21500,'cm^3/(mol*s)'), n=2.27, Ea=(8.71,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.11
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = 1.04 		H298 (kcal/mol) = 0.18
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 1.20
! Library reaction: Unclassified CH3+CH3OH=CH3O+CH4 1.000000e+07 1.500 9.940 ! Library reaction: Unclassified CH3(18)+CH3OH(25)=CH3O(26)+CH4(1) 2.150000e+04 2.270 8.710
C2H + H ⇔ C2H2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
138. Unclassified 155. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+7.1+6.4+5.8
log10(k(10 bar)/[mole,m,s]) +8.2+7.6+7.0+6.5
Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1.9,'kcal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1320,'K'), T2=(5570,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+7.3+6.8+6.4
log10(k(10 bar)/[mole,m,s]) +8.1+7.9+7.5+7.1
Chebyshev(coeffs=[[13.33,0.89,-0.1706,0.007262],[-0.8025,0.6039,0.02771,-0.02408],[-0.3614,0.1286,0.04115,0.00173],[-0.1549,0.02163,0.01154,0.003531],[-0.06929,0.005317,0.001581,0.000668],[-0.03045,0.0003314,0.0005354,5.735e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -132.89
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = -123.83 		H298 (kcal/mol) = -133.33
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = -124.28
! Library reaction: Unclassified C2H+H(+M)=C2H2(+M) 1.000e+17 -1.000 0.000 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 3.750e+33 -4.800 1.900 / TROE/ 6.464e-01 132 1.32e+03 5.57e+03 / ! Library reaction: Unclassified H(6)+C2H(21)(+M)=C2H2(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.333e+01 8.900e-01 -1.706e-01 7.262e-03 / CHEB/ -8.025e-01 6.039e-01 2.771e-02 -2.408e-02 / CHEB/ -3.614e-01 1.286e-01 4.115e-02 1.730e-03 / CHEB/ -1.549e-01 2.163e-02 1.154e-02 3.531e-03 / CHEB/ -6.929e-02 5.317e-03 1.581e-03 6.680e-04 / CHEB/ -3.045e-02 3.314e-04 5.354e-04 5.735e-05 /
C2H + O ⇔ CH + CO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
139. Unclassified 142. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -78.98 		H298 (kcal/mol) = -79.25
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -79.69
! Library reaction: Unclassified C2H+O=CH+CO 5.000000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+C2H(21)=CO(14)+CH(5) 5.400000e+13 0.000 0.000
C2H + OH ⇔ H + HCCO
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
140. Unclassified 277. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -49.91
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -47.34
! Library reaction: Unclassified C2H+OH=H+HCCO 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified OH(8)+C2H(21)=H(6)+HCCO(20) 2.000000e+13 0.000 0.000
C2H + O2 ⇔ CO + HCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
141. Unclassified 144. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.4+7.5+7.5
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1.5,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.2+7.1+7.1
Arrhenius(A=(1.63e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -151.70
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -151.95 		H298 (kcal/mol) = -151.97
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -152.21
! Library reaction: Unclassified C2H+O2=CO+HCO 5.000000e+13 0.000 1.500 ! Library reaction: Unclassified O2(2)+C2H(21)=CO(14)+HCO(16) 1.630000e+14 -0.350 0.000
C2H + H2 ⇔ C2H2 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
142. Unclassified 143. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.1+7.5+7.9
Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(0.56,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+7.1+7.6+7.9
Arrhenius(A=(2.11e+06,'cm^3/(mol*s)'), n=2.32, Ea=(0.882,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.68
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -26.66 		H298 (kcal/mol) = -29.12
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -27.11
! Library reaction: Unclassified C2H+H2=C2H2+H 4.900000e+05 2.500 0.560 ! Library reaction: Unclassified H2(9)+C2H(21)=H(6)+C2H2(22) 2.110000e+06 2.320 0.882
H + HCCO ⇔ CH2* + CO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
147. Unclassified 278. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -18.48
S298 (cal/mol*K) = 6.09
G298 (kcal/mol) = -20.30
! Library reaction: Unclassified H+HCCO=CH2*+CO 1.000000e+14 0.000 0.000 ! Library reaction: Unclassified H(6)+HCCO(20)=CO(14)+CH2(S)(24) 1.320000e+14 0.000 0.000
HCCO + O ⇔ CO + CO + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
148. Unclassified 279. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(1.73e+14,'cm^3/(mol*s)'), n=-0.112, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -102.70
S298 (cal/mol*K) = 24.44
G298 (kcal/mol) = -109.98
! Library reaction: Unclassified HCCO+O=CO+CO+H 1.000000e+14 0.000 0.000 ! Library reaction: Unclassified O(7)+HCCO(20)=H(6)+CO(14)+CO(14) 1.730000e+14 -0.112 0.000
HCCO + O2 ⇔ CO + CO + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
149. Unclassified 281. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0.854,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(1.567e+12,'cm^3/(mol*s)'), n=0, Ea=(0.854,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -86.37
S298 (cal/mol*K) = 30.45
G298 (kcal/mol) = -95.44
! Library reaction: Unclassified HCCO+O2=CO+CO+OH 1.600000e+12 0.000 0.854 ! Library reaction: Unclassified O2(2)+HCCO(20)=OH(8)+CO(14)+CO(14) 1.567000e+12 0.000 0.854
CH + HCCO ⇔ C2H2 + CO
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
150. Unclassified 282. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -156.78
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -154.57
! Library reaction: Unclassified CH+HCCO=C2H2+CO 5.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH(5)+HCCO(20)=CO(14)+C2H2(22) 5.000000e+13 0.000 0.000
CH2 + HCCO ⇔ C2H3 + CO
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
151. Unclassified 283. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -91.60
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -90.86
! Library reaction: Unclassified CH2+HCCO=C2H3+CO 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH2(T)(17)+HCCO(20)=CO(14)+C2H3(28) 3.000000e+13 0.000 0.000
HCCO + HCCO ⇔ C2H2 + CO + CO
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
152. Unclassified 284. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -83.31
S298 (cal/mol*K) = 24.64
G298 (kcal/mol) = -90.65
! Library reaction: Unclassified HCCO+HCCO=C2H2+CO+CO 1.000000e+13 0.000 0.000 ! Library reaction: Unclassified HCCO(20)+HCCO(20)=CO(14)+CO(14)+C2H2(22) 1.000000e+13 0.000 0.000
C2H2 ⇔ H2CC
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
154. Unclassified 571. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.5+0.8+4.2+5.8
log10(k(10 bar)/[mole,m,s]) -8.5+1.8+5.2+6.8
Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+18,'s^-1'), n=-0.52, Ea=(50.75,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+18,'cm^3/(mol*s)'), n=-0.64, Ea=(49.7,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.7-2.3+1.0+2.6
log10(k(10 bar)/[mole,m,s]) -11.7-1.3+2.0+3.6
Lindemann(arrheniusHigh=Arrhenius(A=(8e+14,'s^-1'), n=-0.52, Ea=(50.75,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.45e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49.7,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 44.60
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 43.16 		H298 (kcal/mol) = 43.99
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 42.56
! Library reaction: Unclassified C2H2(+M)=H2CC(+M) 1.091e+18 -0.520 50.750 CO/1.50/ CH4/2.00/ C2H4/2.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/ LOW/ 3.341e+18 -0.640 49.700 / ! Library reaction: Unclassified C2H2(22)(+M)=H2CC(23)(+M) 8.000e+14 -0.520 50.750 CO/1.50/ CO2/2.00/ CH3OH/3.00/ CH4/2.00/ H2O/6.00/ CH2O/2.50/ C2H6/3.00/ LOW/ 2.450e+15 -0.640 49.700 /
C2H3 ⇔ C2H2 + H
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
155. Unclassified 134. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.0+3.6+5.9+6.7
log10(k(10 bar)/[mole,m,s]) -3.7+4.2+6.7+7.7
Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37.048,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35.799,'kcal/mol'), T0=(1,'K')), alpha=1.982, T3=(5380,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.0+6.2+5.8+5.4
log10(k(10 bar)/[mole,m,s]) +6.2+6.7+6.5+6.2
Chebyshev(coeffs=[[11.57,0.7902,-0.1243,0.00792],[0.1452,0.7615,0.006027,-0.02184],[-0.4144,0.2044,0.04761,-0.0006299],[-0.1881,0.02931,0.01646,0.004813],[-0.07017,-0.003905,0.001224,0.00144],[-0.02009,-0.00529,-0.001193,-0.0001727]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 35.00
S298 (cal/mol*K) = 19.53
G298 (kcal/mol) = 29.18 		H298 (kcal/mol) = -35.76
S298 (cal/mol*K) = -19.59
G298 (kcal/mol) = -29.92
! Library reaction: Unclassified C2H3(+M)=C2H2+H(+M) 2.573e+08 1.620 37.048 CO/1.50/ CH4/2.00/ C2H4/3.00/ CO2/2.00/ C2H6/3.00/ C2H2/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 1.710e+27 -3.400 35.799 / TROE/ 1.982e+00 5.38e+03 4.29 -0.08 / ! Library reaction: Unclassified H(6)+C2H2(22)(+M)=C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.157e+01 7.902e-01 -1.243e-01 7.920e-03 / CHEB/ 1.452e-01 7.615e-01 6.027e-03 -2.184e-02 / CHEB/ -4.144e-01 2.044e-01 4.761e-02 -6.299e-04 / CHEB/ -1.881e-01 2.931e-02 1.646e-02 4.813e-03 / CHEB/ -7.017e-02 -3.905e-03 1.224e-03 1.440e-03 / CHEB/ -2.009e-02 -5.290e-03 -1.193e-03 -1.727e-04 /
C2H2 + O ⇔ C2H + OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
156. Unclassified 149. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+4.6+6.9+8.1
Arrhenius(A=(1.23447e+11,'m^3/(mol*s)'), n=0.109452, Ea=(129.726,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.22708, dn = +|- 0.0270914, dEa = +|- 0.141628 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+3.1+5.0+5.8
Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28.95,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+9.5+9.6+9.6
Arrhenius(A=(7.14326e+13,'cm^3/(mol*s)'), n=0.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 30.20
S298 (cal/mol*K) = 8.38
G298 (kcal/mol) = 27.71 		H298 (kcal/mol) = -30.52
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = -28.01
! Library reaction: Unclassified C2H2+O=C2H+OH 4.600000e+19 -1.410 28.950 ! Library reaction: Unclassified OH(8)+C2H(21)=O(7)+C2H2(22) 7.143260e+13 0.538 0.000
C2H2 + O ⇔ CH2 + CO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
157. Unclassified 201. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.7+7.0
Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1.9,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.1+6.5+6.7
Arrhenius(A=(2.304e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2.206,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -46.74
S298 (cal/mol*K) = 7.19
G298 (kcal/mol) = -48.89 		H298 (kcal/mol) = -46.86
S298 (cal/mol*K) = 7.33
G298 (kcal/mol) = -49.04
! Library reaction: Unclassified C2H2+O=CH2+CO 4.080000e+06 2.000 1.900 ! Library reaction: Unclassified O(7)+C2H2(22)=CO(14)+CH2(T)(17) 2.304000e+08 1.400 2.206
C2H2 + O ⇔ H + HCCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
158. Unclassified 285. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.8+7.3+7.6
Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1.9,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.7+7.1+7.3
Arrhenius(A=(8.679e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2.206,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -19.39
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -19.33
! Library reaction: Unclassified C2H2+O=H+HCCO 1.632000e+07 2.000 1.900 ! Library reaction: Unclassified O(7)+C2H2(22)=H(6)+HCCO(20) 8.679000e+08 1.400 2.206
C2H2 + OH ⇔ CH2CO + H
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
159. Unclassified 292. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.1+4.8+5.3
Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.2+5.6+6.0
Arrhenius(A=(0.867,'cm^3/(mol*s)'), n=3.566, Ea=(-2.37,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.26
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -21.27 		H298 (kcal/mol) = -22.91
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -21.58
! Library reaction: Unclassified C2H2+OH=CH2CO+H 2.180000e-04 4.500 -1.000 ! Library reaction: Unclassified OH(8)+C2H2(22)=H(6)+CH2CO(27) 8.670000e-01 3.566 -2.370
C2H2 + OH ⇔ C2H + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
161. Unclassified 145. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+4.5+5.8+6.6
Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+3.1+4.7+5.6
Arrhenius(A=(2.63e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17.06,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 14.01
S298 (cal/mol*K) = 4.19
G298 (kcal/mol) = 12.77 		H298 (kcal/mol) = 14.57
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = 13.35
! Library reaction: Unclassified C2H2+OH=C2H+H2O 3.370000e+07 2.000 14.000 ! Library reaction: Unclassified OH(8)+C2H2(22)=H2O(3)+C2H(21) 2.630000e+06 2.140 17.060
C2H2 + OH ⇔ CH3 + CO
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
162. Unclassified 129. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.1+3.7+4.1
Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+4.8+5.0+5.2
Arrhenius(A=(614000,'cm^3/(mol*s)'), n=1.62, Ea=(-0.731,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.82
S298 (cal/mol*K) = 1.68
G298 (kcal/mol) = -55.32 		H298 (kcal/mol) = -54.65
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = -55.13
! Library reaction: Unclassified C2H2+OH=CH3+CO 4.830000e-04 4.000 -2.000 ! Library reaction: Unclassified OH(8)+C2H2(22)=CO(14)+CH3(18) 6.140000e+05 1.620 -0.731
C2H2 + CH2* ⇔ C3H3 + H
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
165. Unclassified 583. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+6.2+6.5+6.7
log10(k(10 bar)/[mole,m,s]) +5.1+6.1+6.5+6.7
Chebyshev(coeffs=[[11.58,-0.5956,-0.2279,-0.02054],[1,0.5395,0.1676,-0.01427],[0.1981,0.09338,0.06496,0.02312],[0.03115,-0.01787,0.004298,0.01152],[0.001649,-0.02316,-0.009739,0.0002775],[0.0002888,-0.01015,-0.006664,-0.00263]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -22.49
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -21.15 		H298 (kcal/mol) = -20.78
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -19.24
! Library reaction: Unclassified C2H2+CH2*=C3H3+H 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH2(S)(24)+C2H2(22)(+M)=H(6)+C3H3(635)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.158e+01 -5.956e-01 -2.279e-01 -2.054e-02 / CHEB/ 1.000e+00 5.395e-01 1.676e-01 -1.427e-02 / CHEB/ 1.981e-01 9.338e-02 6.496e-02 2.312e-02 / CHEB/ 3.115e-02 -1.787e-02 4.298e-03 1.152e-02 / CHEB/ 1.649e-03 -2.316e-02 -9.739e-03 2.775e-04 / CHEB/ 2.888e-04 -1.015e-02 -6.664e-03 -2.630e-03 /
C2H2 + CH3 ⇔ H + pC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
170. Unclassified 393. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.7+4.9+5.5
Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13.644,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+6.9+7.5+7.8
log10(k(10 bar)/[mole,m,s]) +4.6+6.8+7.5+7.8
Chebyshev(coeffs=[[11.3,-0.8336,-0.1541,0.009498],[2.635,0.9283,0.09846,-0.03622],[0.06914,0.02048,0.09138,0.01866],[-0.01852,-0.101,-0.01329,0.01594],[0.004496,-0.03394,-0.02538,-0.003895],[0.01242,0.004429,-0.006117,-0.005887]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -7.63
G298 (kcal/mol) = 9.04 		H298 (kcal/mol) = -6.79
S298 (cal/mol*K) = 7.97
G298 (kcal/mol) = -9.16
! Library reaction: Unclassified C2H2+CH3=H+pC3H4 2.560000e+09 1.100 13.644 ! Library reaction: Unclassified H(6)+C#CC(199)(+M)=CH3(18)+C2H2(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.130e+01 -8.336e-01 -1.541e-01 9.498e-03 / CHEB/ 2.635e+00 9.283e-01 9.846e-02 -3.622e-02 / CHEB/ 6.914e-02 2.048e-02 9.138e-02 1.866e-02 / CHEB/ -1.852e-02 -1.010e-01 -1.329e-02 1.594e-02 / CHEB/ 4.496e-03 -3.394e-02 -2.538e-02 -3.895e-03 / CHEB/ 1.242e-02 4.429e-03 -6.117e-03 -5.887e-03 /
C2H2 + CH3 ⇔ H + aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
171. Unclassified 734. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+1.4+3.2+4.1
Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22.153,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.2+5.3+6.3+6.7
log10(k(10 bar)/[mole,m,s]) +1.2+4.9+6.1+6.6
Chebyshev(coeffs=[[8.462,-1.597,-0.2385,-0.0328],[4.436,1.493,0.1589,0.007149],[0.07472,0.1558,0.05706,0.02585],[-0.07991,-0.02702,-0.008552,-0.01023],[-0.02903,-0.03405,0.00638,-0.00745],[-0.003452,-0.02017,0.007376,0.003834]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = 10.70 		H298 (kcal/mol) = -7.57
S298 (cal/mol*K) = 7.62
G298 (kcal/mol) = -9.85
! Library reaction: Unclassified C2H2+CH3=H+aC3H4 5.140000e+09 0.860 22.153 ! Library reaction: Unclassified H(6)+C3H4(718)(+M)=CH3(18)+C2H2(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.462e+00 -1.597e+00 -2.385e-01 -3.280e-02 / CHEB/ 4.436e+00 1.493e+00 1.589e-01 7.149e-03 / CHEB/ 7.472e-02 1.558e-01 5.706e-02 2.585e-02 / CHEB/ -7.991e-02 -2.702e-02 -8.552e-03 -1.023e-02 / CHEB/ -2.903e-02 -3.405e-02 6.380e-03 -7.450e-03 / CHEB/ -3.452e-03 -2.017e-02 7.376e-03 3.834e-03 /
C2H2 + CH3 ⇔ CH3CCH2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
172. Unclassified 810. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4-0.6+0.0+0.1
Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18.85,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.4+1.0+1.6+1.9
log10(k(10 bar)/[mole,m,s]) -2.6+1.5+2.4+2.7
Chebyshev(coeffs=[[3.248,0.4219,-0.3789,-0.01944],[5.299,1.284,0.2271,-0.03132],[-0.4357,0.1875,0.1097,0.0248],[-0.1905,-0.02405,-0.007361,0.01509],[-0.04367,-0.03337,-0.01505,-0.002267],[0.01041,-0.01025,-0.005177,-0.003398]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -29.10
S298 (cal/mol*K) = -28.97
G298 (kcal/mol) = -20.47
! Library reaction: Unclassified C2H2+CH3=CH3CCH2 4.990000e+22 -4.390 18.850 ! Library reaction: Unclassified CH3(18)+C2H2(22)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.248e+00 4.219e-01 -3.789e-01 -1.944e-02 / CHEB/ 5.299e+00 1.284e+00 2.271e-01 -3.132e-02 / CHEB/ -4.357e-01 1.875e-01 1.097e-01 2.480e-02 / CHEB/ -1.905e-01 -2.405e-02 -7.361e-03 1.509e-02 / CHEB/ -4.367e-02 -3.337e-02 -1.505e-02 -2.267e-03 / CHEB/ 1.041e-02 -1.025e-02 -5.177e-03 -3.398e-03 /
C2H2 + CH3 ⇔ CH3CHCH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
173. Unclassified 742. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.3+2.9+2.4
Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13.3,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.6+4.0+3.9+3.7
log10(k(10 bar)/[mole,m,s]) +2.7+4.5+4.6+4.6
Chebyshev(coeffs=[[8.339,0.6565,-0.08002,0.00395],[1.882,0.9193,-0.04558,-0.01395],[-0.4619,0.338,0.05012,-0.01069],[-0.1978,0.03443,0.03889,0.004891],[-0.04154,-0.03421,0.00547,0.006127],[0.0122,-0.02256,-0.006083,0.0008513]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -25.55
S298 (cal/mol*K) = -29.50
G298 (kcal/mol) = -16.76
! Library reaction: Unclassified C2H2+CH3=CH3CHCH 3.200000e+35 -7.760 13.300 ! Library reaction: Unclassified CH3(18)+C2H2(22)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.339e+00 6.565e-01 -8.002e-02 3.950e-03 / CHEB/ 1.882e+00 9.193e-01 -4.558e-02 -1.395e-02 / CHEB/ -4.619e-01 3.380e-01 5.012e-02 -1.069e-02 / CHEB/ -1.978e-01 3.443e-02 3.889e-02 4.891e-03 / CHEB/ -4.154e-02 -3.421e-02 5.470e-03 6.127e-03 / CHEB/ 1.220e-02 -2.256e-02 -6.083e-03 8.513e-04 /
C2H2 + CH3 ⇔ aC3H5
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
174. Unclassified 712. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+1.2+1.5+1.2
Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35.73,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.9+2.4+3.0+3.0
log10(k(10 bar)/[mole,m,s]) -1.5+2.4+3.4+3.6
Chebyshev(coeffs=[[5.01,-0.4492,-0.2314,0.01464],[4.574,1.465,0.04022,-0.04326],[-0.362,0.4108,0.06587,0.01149],[-0.2619,0.07983,0.004355,0.007102],[-0.1205,0.008575,-0.002348,-0.005343],[-0.0375,-0.004463,0.004736,-0.003029]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -49.02
S298 (cal/mol*K) = -32.84
G298 (kcal/mol) = -39.23
! Library reaction: Unclassified C2H2+CH3=aC3H5 2.680000e+53 -12.820 35.730 ! Library reaction: Unclassified CH3(18)+C2H2(22)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.010e+00 -4.492e-01 -2.314e-01 1.464e-02 / CHEB/ 4.574e+00 1.465e+00 4.022e-02 -4.326e-02 / CHEB/ -3.620e-01 4.108e-01 6.587e-02 1.149e-02 / CHEB/ -2.619e-01 7.983e-02 4.355e-03 7.102e-03 / CHEB/ -1.205e-01 8.575e-03 -2.348e-03 -5.343e-03 / CHEB/ -3.750e-02 -4.463e-03 4.736e-03 -3.029e-03 /
H + H2CC ⇔ C2H2 + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
175. Unclassified 572. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -44.60
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -43.16 		H298 (kcal/mol) = -43.99
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -42.56
! Library reaction: Unclassified H+H2CC=C2H2+H 1.000000e+14 0.000 0.000 ! Library reaction: Unclassified H(6)+H2CC(23)=H(6)+C2H2(22) 5.000000e+13 0.000 0.000
H2CC + OH ⇔ CH2CO + H
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
176. Unclassified 573. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -64.43 		H298 (kcal/mol) = -66.91
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -64.14
! Library reaction: Unclassified H2CC+OH=CH2CO+H 2.000000e+13 0.000 0.000 ! Library reaction: Unclassified OH(8)+H2CC(23)=H(6)+CH2CO(27) 2.000000e+13 0.000 0.000
H2CC + O2 ⇔ HCO + HCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
177. Unclassified 574. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.124e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.06
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = -80.66 		H298 (kcal/mol) = -78.32
S298 (cal/mol*K) = 5.36
G298 (kcal/mol) = -79.91
! Library reaction: Unclassified H2CC+O2=HCO+HCO 8.947000e+12 0.000 0.000 ! Library reaction: Unclassified O2(2)+H2CC(23)=HCO(16)+HCO(16) 1.124000e+13 0.000 0.000
CH2CO + H ⇔ H2 + HCCO
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
181. Unclassified 294. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.0+6.5+6.8
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.7+5.9+6.6
Arrhenius(A=(4.2e+07,'cm^3/(mol*s)'), n=1.9, Ea=(11.85,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = 2.12
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = 1.34
! Library reaction: Unclassified CH2CO+H=H2+HCCO 5.000000e+13 0.000 8.000 ! Library reaction: Unclassified H(6)+CH2CO(27)=H2(9)+HCCO(20) 4.200000e+07 1.900 11.850
CH2CO + H ⇔ CH3 + CO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
182. Unclassified 295. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.9+7.3+7.6
Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2.69,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.6+7.1+7.4
Arrhenius(A=(7.676e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2.78,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = 8.38
G298 (kcal/mol) = -34.06 		H298 (kcal/mol) = -31.74
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -33.54
! Library reaction: Unclassified CH2CO+H=CH3+CO 1.500000e+09 1.430 2.690 ! Library reaction: Unclassified H(6)+CH2CO(27)=CO(14)+CH3(18) 7.676000e+08 1.450 2.780
CH2CO + O ⇔ HCCO + OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
183. Unclassified 296. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.3+5.8+6.1
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.7+5.5+5.9
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = 3.52
S298 (cal/mol*K) = 4.27
G298 (kcal/mol) = 2.25
! Library reaction: Unclassified CH2CO+O=HCCO+OH 1.000000e+13 0.000 8.000 ! Library reaction: Unclassified O(7)+CH2CO(27)=OH(8)+HCCO(20) 1.000000e+13 0.000 10.300
CH2CO + O ⇔ CH2 + CO2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
184. Unclassified 297. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.9+6.0+6.1
Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1.35,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.7+5.8+5.9
Arrhenius(A=(1.08e+12,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -47.98
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -48.36 		H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = -48.19
! Library reaction: Unclassified CH2CO+O=CH2+CO2 1.750000e+12 0.000 1.350 ! Library reaction: Unclassified O(7)+CH2CO(27)=CO2(15)+CH2(T)(17) 1.080000e+12 0.000 1.351
CH2CO + OH ⇔ H2O + HCCO
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
185. Unclassified 300. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.6+6.7
Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.9
Arrhenius(A=(11200,'cm^3/(mol*s)'), n=2.74, Ea=(2.22,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -12.43
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -12.41
! Library reaction: Unclassified CH2CO+OH=H2O+HCCO 7.500000e+12 0.000 2.000 ! Library reaction: Unclassified OH(8)+CH2CO(27)=H2O(3)+HCCO(20) 1.120000e+04 2.740 2.220
C2H3 + H ⇔ C2H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
187. Unclassified 123. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.0+6.6+6.1+5.7
log10(k(10 bar)/[mole,m,s]) +7.3+7.1+6.8+6.5
Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(0.28,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3.32,'kcal/mol'), T0=(1,'K')), alpha=0.782, T3=(207,'K'), T1=(2660,'K'), T2=(6100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.1+7.9+7.4+6.9
log10(k(10 bar)/[mole,m,s]) +8.1+8.1+7.8+7.4
Chebyshev(coeffs=[[13.68,0.4618,-0.09972,0.01289],[-0.6069,0.574,-0.05339,-0.01413],[-0.3867,0.2564,0.01524,-0.01101],[-0.2096,0.09356,0.01951,-0.001009],[-0.1055,0.02815,0.009846,0.001913],[-0.05059,0.006424,0.003182,0.001318]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -111.19
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = -101.99 		H298 (kcal/mol) = -110.44
S298 (cal/mol*K) = -30.85
G298 (kcal/mol) = -101.25
! Library reaction: Unclassified C2H3+H(+M)=C2H4(+M) 6.080e+12 0.270 0.280 CO/1.50/ CH4/2.00/ C2H4/3.00/ CO2/2.00/ C2H6/3.00/ C2H2/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 1.400e+30 -3.860 3.320 / TROE/ 7.820e-01 207 2.66e+03 6.1e+03 / ! Library reaction: Unclassified H(6)+C2H3(28)(+M)=C2H4(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.368e+01 4.618e-01 -9.972e-02 1.289e-02 / CHEB/ -6.069e-01 5.740e-01 -5.339e-02 -1.413e-02 / CHEB/ -3.867e-01 2.564e-01 1.524e-02 -1.101e-02 / CHEB/ -2.096e-01 9.356e-02 1.951e-02 -1.009e-03 / CHEB/ -1.055e-01 2.815e-02 9.846e-03 1.913e-03 / CHEB/ -5.059e-02 6.424e-03 3.182e-03 1.318e-03 /
C2H3 + H ⇔ C2H2 + H2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
188. Unclassified 130. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.20
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -67.99 		H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -67.25
! Library reaction: Unclassified C2H3+H=C2H2+H2 7.928000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+C2H3(28)=H2(9)+C2H2(22) 1.210000e+12 0.000 0.000
C2H3 + H ⇔ H2 + H2CC
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
189. Unclassified 575. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.893e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.61
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = -24.83 		H298 (kcal/mol) = -24.45
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -24.69
! Library reaction: Unclassified C2H3+H=H2+H2CC 6.000000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+C2H3(28)=H2(9)+H2CC(23) 4.893000e+13 0.000 0.000
C2H3 + O ⇔ CH2CO + H
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
190. Unclassified 303. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -90.94
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -88.21 		H298 (kcal/mol) = -89.96
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -87.93
! Library reaction: Unclassified C2H3+O=CH2CO+H 4.800000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+C2H3(28)=H(6)+CH2CO(27) 3.010000e+13 0.000 0.000
C2H3 + OH ⇔ C2H2 + H2O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
192. Unclassified 131. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.87
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -81.88 		H298 (kcal/mol) = -83.00
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -81.01
! Library reaction: Unclassified C2H3+OH=C2H2+H2O 3.011000e+13 0.000 0.000 ! Library reaction: Unclassified OH(8)+C2H3(28)=H2O(3)+C2H2(22) 2.100000e+13 0.000 0.000
C2H3 + O2 ⇔ C2H2 + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
193. Unclassified 132. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.0+5.3+5.5
Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-0.383,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.5+5.0+5.4
Arrhenius(A=(44,'cm^3/(mol*s)'), n=2.95, Ea=(0.186,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -13.46 		H298 (kcal/mol) = -13.40
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -12.78
! Library reaction: Unclassified C2H3+O2=C2H2+HO2 1.340000e+06 1.610 -0.383 ! Library reaction: Unclassified O2(2)+C2H3(28)=HO2(12)+C2H2(22) 4.400000e+01 2.950 0.186
C2H3 + O2 ⇔ CH2O + HCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
195. Unclassified 115. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.5+6.3
Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1.01,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.5+6.4
Arrhenius(A=(3.936e+15,'cm^3/(mol*s)'), n=-0.959, Ea=(0.58,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -87.55
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -87.84 		H298 (kcal/mol) = -86.86
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -87.17
! Library reaction: Unclassified C2H3+O2=CH2O+HCO 1.031000e+17 -1.390 1.010 ! Library reaction: Unclassified O2(2)+C2H3(28)=HCO(16)+CH2O(19) 3.936000e+15 -0.959 0.580
C2H3 + H2O2 ⇔ C2H4 + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
197. Unclassified 120. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.5+6.6+6.7
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-7.48,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.62
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.19 		H298 (kcal/mol) = -22.92
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -21.51
! Library reaction: Unclassified C2H3+H2O2=C2H4+HO2 1.210000e+10 0.000 -0.596 ! Library reaction: Unclassified H2O2(13)+C2H3(28)=HO2(12)+C2H4(29) 2.000000e+00 3.520 -7.480
C2H3 + HCO ⇔ C2H4 + CO
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
198. Unclassified 125. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -95.55
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -92.61 		H298 (kcal/mol) = -94.76
S298 (cal/mol*K) = -9.83
G298 (kcal/mol) = -91.83
! Library reaction: Unclassified C2H3+HCO=C2H4+CO 9.033000e+13 0.000 0.000 ! Library reaction: Unclassified HCO(16)+C2H3(28)=CO(14)+C2H4(29) 9.033000e+13 0.000 0.000
C2H3 + CH3 ⇔ C2H2 + CH4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
200. Unclassified 133. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.6+5.6+5.6
Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.1+7.1+7.0
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.765,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.04
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -67.15 		H298 (kcal/mol) = -69.22
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = -66.32
! Library reaction: Unclassified C2H3+CH3=C2H2+CH4 3.920000e+11 0.000 0.000 ! Library reaction: Unclassified CH3(18)+C2H3(28)=CH4(1)+C2H2(22) 9.000000e+12 0.000 -0.765
C2H3 + C2H3 ⇔ C2H2 + C2H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
209. Unclassified 137. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.5+6.4
Arrhenius(A=(2.76872e+13,'cm^3/(mol*s)'), n=-0.304, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.19
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = -72.80 		H298 (kcal/mol) = -74.68
S298 (cal/mol*K) = -11.25
G298 (kcal/mol) = -71.33
! Library reaction: Unclassified C2H3+C2H3=C2H2+C2H4 9.600000e+11 0.000 0.000 ! Library reaction: Unclassified C2H3(28)+C2H3(28)=C2H2(22)+C2H4(29) 2.768720e+13 -0.304 0.000
CH3 + CO ⇔ CH3CO
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
219. Unclassified 354. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.9+1.9+1.4+0.9
log10(k(10 bar)/[mole,m,s]) +2.7+2.8+2.4+1.9
Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6.15,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8.6,'kcal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21000,'K'), T2=(1770,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.2+2.6+2.6+2.7
log10(k(10 bar)/[mole,m,s]) +2.9+3.5+3.6+3.7
Chebyshev(coeffs=[[7.821,1.534,-0.1792,-0.02177],[1.087,0.441,0.1477,0.003147],[-0.2408,0.02492,0.02693,0.01354],[0.007495,-0.01969,-0.005302,0.001462],[0.04325,-0.007634,-0.004174,-0.001168],[0.0257,0.0005759,-0.0005083,-0.0005468]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -11.08
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = -2.24 		H298 (kcal/mol) = -11.21
S298 (cal/mol*K) = -29.65
G298 (kcal/mol) = -2.38
! Library reaction: Unclassified CH3+CO(+M)=CH3CO(+M) 4.850e+07 1.650 6.150 CO/1.50/ CH4/2.00/ C2H4/3.00/ CO2/2.00/ C2H6/3.00/ C2H2/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 7.800e+30 -5.395 8.600 / TROE/ 2.580e-01 598 2.1e+04 1.77e+03 / ! Library reaction: Unclassified CO(14)+CH3(18)(+M)=CH3CO(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.821e+00 1.534e+00 -1.792e-01 -2.177e-02 / CHEB/ 1.087e+00 4.410e-01 1.477e-01 3.147e-03 / CHEB/ -2.408e-01 2.492e-02 2.693e-02 1.354e-02 / CHEB/ 7.495e-03 -1.969e-02 -5.302e-03 1.462e-03 / CHEB/ 4.325e-02 -7.634e-03 -4.174e-03 -1.168e-03 / CHEB/ 2.570e-02 5.759e-04 -5.083e-04 -5.468e-04 /
CH3CO + H ⇔ CH3 + HCO
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
221. Unclassified 346. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.56
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -7.14 		H298 (kcal/mol) = -4.47
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -7.04
! Library reaction: Unclassified CH3CO+H=CH3+HCO 9.600000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+CH3CO(33)=HCO(16)+CH3(18) 9.600000e+13 0.000 0.000
CH3CO + O ⇔ CH2CO + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
222. Unclassified 347. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.27e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -59.84 		H298 (kcal/mol) = -59.85
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -60.34
! Library reaction: Unclassified CH3CO+O=CH2CO+OH 3.900000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+CH3CO(33)=OH(8)+CH2CO(27) 5.270000e+13 0.000 0.000
CH3CO + O ⇔ CH3 + CO2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
223. Unclassified 348. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -116.10
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -114.63 		H298 (kcal/mol) = -116.09
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -114.62
! Library reaction: Unclassified CH3CO+O=CH3+CO2 1.500000e+14 0.000 0.000 ! Library reaction: Unclassified O(7)+CH3CO(33)=CO2(15)+CH3(18) 1.580000e+14 0.000 0.000
CH3CO + OH ⇔ CH2CO + H2O
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
224. Unclassified 349. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.23
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -74.78 		H298 (kcal/mol) = -75.81
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -75.00
! Library reaction: Unclassified CH3CO+OH=CH2CO+H2O 1.200000e+13 0.000 0.000 ! Library reaction: Unclassified OH(8)+CH3CO(33)=H2O(3)+CH2CO(27) 1.200000e+13 0.000 0.000
CH3CO + OH ⇔ CH3 + CO + OH
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
225. Unclassified 350. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 11.08
S298 (cal/mol*K) = 29.69
G298 (kcal/mol) = 2.24 		H298 (kcal/mol) = 11.21
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = 2.38
! Library reaction: Unclassified CH3CO+OH=CH3+CO+OH 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified OH(8)+CH3CO(33)=OH(8)+CO(14)+CH3(18) 3.000000e+13 0.000 0.000
CH3CO + HO2 ⇔ CH3 + CO2 + OH
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
226. Unclassified 351. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -50.58
S298 (cal/mol*K) = 22.69
G298 (kcal/mol) = -57.34 		H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = 22.75
G298 (kcal/mol) = -57.38
! Library reaction: Unclassified CH3CO+HO2=CH3+CO2+OH 3.000000e+13 0.000 0.000 ! Library reaction: Unclassified HO2(12)+CH3CO(33)=OH(8)+CO2(15)+CH3(18) 3.000000e+13 0.000 0.000
C2H4 ⇔ H2 + H2CC
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
248. Unclassified 576. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.2-4.9+1.1+3.8
log10(k(10 bar)/[mole,m,s]) -24.1-4.7+1.6+4.4
Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88.77,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99.86,'kcal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1040,'K'), T2=(5420,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.5-3.6+1.6+3.9
log10(k(10 bar)/[mole,m,s]) -22.5-3.4+2.4+4.9
Lindemann(arrheniusHigh=Arrhenius(A=(3.985e+15,'s^-1'), n=0, Ea=(87.06,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.71e+16,'cm^3/(mol*s)'), n=0, Ea=(67.816,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.01, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = 86.59
S298 (cal/mol*K) = 31.64
G298 (kcal/mol) = 77.16 		H298 (kcal/mol) = 85.99
S298 (cal/mol*K) = 31.64
G298 (kcal/mol) = 76.56
! Library reaction: Unclassified C2H4(+M)=H2+H2CC(+M) 3.200e+13 0.440 88.770 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 2.800e+51 -9.310 99.860 / TROE/ 7.345e-01 180 1.04e+03 5.42e+03 / ! Library reaction: Unclassified C2H4(29)(+M)=H2(9)+H2CC(23)(+M) 3.985e+15 0.000 87.060 CO/1.50/ CO2/2.00/ CH3OH/3.00/ CH4/2.01/ H2O/6.00/ CH2O/2.50/ C2H6/3.00/ LOW/ 3.710e+16 0.000 67.816 /
C2H4 + H ⇔ C2H5
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
249. Unclassified 54. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+6.8+6.2+5.5
log10(k(10 bar)/[mole,m,s]) +6.5+7.1+7.0+6.4
Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1.355,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5.769,'kcal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9150,'K'), T2=(-152,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.6+6.2+5.8
log10(k(10 bar)/[mole,m,s]) +6.4+6.9+6.8+6.5
Chebyshev(coeffs=[[12,0.6126,-0.1057,0.01006],[0.06161,0.7655,-0.04189,-0.01927],[-0.3977,0.3028,0.03806,-0.01136],[-0.201,0.076,0.02942,0.002218],[-0.07271,-0.0004171,0.009119,0.003913],[-0.01341,-0.0137,-0.0006902,0.001401]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -20.77
G298 (kcal/mol) = -30.10 		H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -29.56
! Library reaction: Unclassified C2H4+H(+M)=C2H5(+M) 1.367e+09 1.463 1.355 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 2.027e+39 -6.642 5.769 / TROE/ -5.690e-01 299 9.15e+03 -152 / ! Library reaction: Unclassified H(6)+C2H4(29)(+M)=C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.200e+01 6.126e-01 -1.057e-01 1.006e-02 / CHEB/ 6.161e-02 7.655e-01 -4.189e-02 -1.927e-02 / CHEB/ -3.977e-01 3.028e-01 3.806e-02 -1.136e-02 / CHEB/ -2.010e-01 7.600e-02 2.942e-02 2.218e-03 / CHEB/ -7.271e-02 -4.171e-04 9.119e-03 3.913e-03 / CHEB/ -1.341e-02 -1.370e-02 -6.902e-04 1.401e-03 /
C2H4 + H ⇔ C2H3 + H2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
250. Unclassified 116. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.6+5.9+6.6
Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12.95,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+4.7+6.2+7.1
Arrhenius(A=(220.1,'cm^3/(mol*s)'), n=3.62, Ea=(11.27,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 7.30
G298 (kcal/mol) = 4.81 		H298 (kcal/mol) = 6.23
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = 4.08
! Library reaction: Unclassified C2H4+H=C2H3+H2 5.070000e+07 1.900 12.950 ! Library reaction: Unclassified H(6)+C2H4(29)=H2(9)+C2H3(28) 2.201000e+02 3.620 11.270
C2H4 + O ⇔ C2H3 + OH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
251. Unclassified 124. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.5+7.1+7.5
Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3.74,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+0.8+3.2+4.4
Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(27.82,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.51
S298 (cal/mol*K) = 8.89
G298 (kcal/mol) = 5.86 		H298 (kcal/mol) = 7.63
S298 (cal/mol*K) = 8.90
G298 (kcal/mol) = 4.98
! Library reaction: Unclassified C2H4+O=C2H3+OH 4.158000e+07 1.900 3.740 ! Library reaction: Unclassified O(7)+C2H4(29)=OH(8)+C2H3(28) 1.512000e+07 1.910 27.820
C2H4 + O ⇔ CH3 + HCO
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
252. Unclassified 73. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.1+6.5+6.7
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0.22,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.9+7.1
Arrhenius(A=(8.355e+06,'cm^3/(mol*s)'), n=1.88, Ea=(0.183,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -26.95
S298 (cal/mol*K) = 9.07
G298 (kcal/mol) = -29.66 		H298 (kcal/mol) = -26.94
S298 (cal/mol*K) = 9.06
G298 (kcal/mol) = -29.64
! Library reaction: Unclassified C2H4+O=CH3+HCO 4.800000e+06 1.830 0.220 ! Library reaction: Unclassified O(7)+C2H4(29)=HCO(16)+CH3(18) 8.355000e+06 1.880 0.183
C2H4 + O ⇔ CH2 + CH2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
253. Unclassified 202. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.0+5.4+5.6
Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(0.22,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.9+6.4+6.7
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.62, Ea=(0.459,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.28
S298 (cal/mol*K) = 7.84
G298 (kcal/mol) = -6.62 		H298 (kcal/mol) = -4.65
S298 (cal/mol*K) = 8.01
G298 (kcal/mol) = -7.03
! Library reaction: Unclassified C2H4+O=CH2+CH2O 3.840000e+05 1.830 0.220 ! Library reaction: Unclassified O(7)+C2H4(29)=CH2(T)(17)+CH2O(19) 1.400000e+04 2.620 0.459
C2H4 + OH ⇔ C2H3 + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
254. Unclassified 117. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.6+7.1+7.5
Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2.5,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.1+6.7+7.2
Arrhenius(A=(21440,'cm^3/(mol*s)'), n=2.745, Ea=(2.216,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.68
S298 (cal/mol*K) = 4.71
G298 (kcal/mol) = -9.08 		H298 (kcal/mol) = -8.32
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -9.68
! Library reaction: Unclassified C2H4+OH=C2H3+H2O 1.335000e+07 2.000 2.500 ! Library reaction: Unclassified OH(8)+C2H4(29)=H2O(3)+C2H3(28) 2.144000e+04 2.745 2.216
C2H4 + CH3 ⇔ C2H3 + CH4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
261. Unclassified 118. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.4+5.0
Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9.2,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+2.8+4.3+5.1
Arrhenius(A=(6.02e+07,'cm^3/(mol*s)'), n=1.56, Ea=(16.63,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 6.15
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = 5.66 		H298 (kcal/mol) = 5.46
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = 5.00
! Library reaction: Unclassified C2H4+CH3=C2H3+CH4 2.270000e+05 2.000 9.200 ! Library reaction: Unclassified CH3(18)+C2H4(29)=CH4(1)+C2H3(28) 6.020000e+07 1.560 16.630
C2H4 + CH3 ⇔ nC3H7
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
262. Unclassified 789. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+3.8+4.4+4.7
Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7.7,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+3.8+4.1+4.1
log10(k(10 bar)/[mole,m,s]) +1.8+4.1+4.7+4.9
Chebyshev(coeffs=[[7.826,0.5401,-0.07347,0.001184],[2.606,0.8428,-0.07574,-0.01142],[-0.2765,0.408,0.01844,-0.01619],[-0.1539,0.1007,0.04259,-0.00366],[-0.03693,-0.01671,0.0218,0.005405],[0.007735,-0.02784,0.001526,0.004448]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = -29.48
G298 (kcal/mol) = -14.55
! Library reaction: Unclassified C2H4+CH3=nC3H7 3.300000e+11 0.000 7.700 ! Library reaction: Unclassified CH3(18)+C2H4(29)(+M)=C3H7(93)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.826e+00 5.401e-01 -7.347e-02 1.184e-03 / CHEB/ 2.606e+00 8.428e-01 -7.574e-02 -1.142e-02 / CHEB/ -2.765e-01 4.080e-01 1.844e-02 -1.619e-02 / CHEB/ -1.539e-01 1.007e-01 4.259e-02 -3.660e-03 / CHEB/ -3.693e-02 -1.671e-02 2.180e-02 5.405e-03 / CHEB/ 7.735e-03 -2.784e-02 1.526e-03 4.448e-03 /
C2H4 + O2 ⇔ C2H3 + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
264. Unclassified 119. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.9-5.7-1.2+1.0
Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60.8,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.4-5.3-0.9+1.3
Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(60.01,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 62.09
S298 (cal/mol*K) = 9.21
G298 (kcal/mol) = 59.35 		H298 (kcal/mol) = 61.27
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = 58.55
! Library reaction: Unclassified C2H4+O2=C2H3+HO2 4.220000e+13 0.000 60.800 ! Library reaction: Unclassified O2(2)+C2H4(29)=HO2(12)+C2H3(28) 7.100000e+13 0.000 60.010
C2H5 + H ⇔ C2H6
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
267. Unclassified 64. Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+7.4+6.6+5.8
log10(k(10 bar)/[mole,m,s]) +8.3+7.9+7.4+6.7
Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1.58,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6.685,'kcal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2220,'K'), T2=(6880,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.1+7.7+6.9+6.1
log10(k(10 bar)/[mole,m,s]) +8.3+8.2+7.6+7.0
Chebyshev(coeffs=[[13.35,1.006,-0.2426,0.01994],[-0.8551,0.6698,0.06691,-0.05809],[-0.5949,0.2116,0.08375,-0.004086],[-0.2826,0.0504,0.03882,0.01148],[-0.1311,-8.268e-05,0.01069,0.008553],[-0.05827,-0.009208,-0.000218,0.003466]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -100.50
S298 (cal/mol*K) = -31.69
G298 (kcal/mol) = -91.06 		H298 (kcal/mol) = -100.75
S298 (cal/mol*K) = -30.71
G298 (kcal/mol) = -91.60
! Library reaction: Unclassified C2H5+H(+M)=C2H6(+M) 5.210e+17 -0.990 1.580 CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/ LOW/ 1.990e+41 -7.080 6.685 / TROE/ 8.422e-01 125 2.22e+03 6.88e+03 / ! Library reaction: Unclassified H(6)+C2H5(31)(+M)=C2H6(30)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.335e+01 1.006e+00 -2.426e-01 1.994e-02 / CHEB/ -8.551e-01 6.698e-01 6.691e-02 -5.809e-02 / CHEB/ -5.949e-01 2.116e-01 8.375e-02 -4.086e-03 / CHEB/ -2.826e-01 5.040e-02 3.882e-02 1.148e-02 / CHEB/ -1.311e-01 -8.268e-05 1.069e-02 8.553e-03 / CHEB/ -5.827e-02 -9.208e-03 -2.180e-04 3.466e-03 /
C2H5 + H ⇔ C2H4 + H2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
268. Unclassified 49. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -67.91
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -67.07 		H298 (kcal/mol) = -68.16
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -67.62
! Library reaction: Unclassified C2H5+H=C2H4+H2 2.000000e+12 0.000 0.000 ! Library reaction: Unclassified H(6)+C2H5(31)=H2(9)+C2H4(29) 1.810000e+12 0.000 0.000
C2H5 + O ⇔ CH2O + CH3
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
269. Unclassified 46. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.42e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -78.76
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -79.08 		H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = 2.09
G298 (kcal/mol) = -79.83
! Library reaction: Unclassified C2H5+O=CH2O+CH3 1.604000e+13 0.000 0.000 ! Library reaction: Unclassified O(7)+C2H5(31)=CH2O(19)+CH3(18) 4.420000e+13 0.000 0.000
C2H5 + O2 ⇔ C2H4 + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
271. Unclassified 51. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+4.8+4.9+4.9
Arrhenius(A=(1.355e+07,'cm^3/(mol*s)'), n=1.09, Ea=(-1.975,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.81
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -12.54 		H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = -13.14
! Library reaction: Unclassified C2H5+O2=C2H4+HO2 2.000000e+10 0.000 0.000 ! Library reaction: Unclassified O2(2)+C2H5(31)=HO2(12)+C2H4(29) 1.355000e+07 1.090 -1.975
C2H5 + HO2 ⇔ C2H6 + O2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
272. Unclassified 61. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.9+6.1+6.3
Arrhenius(A=(0.00652926,'m^3/(mol*s)'), n=2.4985, Ea=(-10.6845,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.18937, dn = +|- 0.0229594, dEa = +|- 0.120027 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-3.4+0.6+2.7
Arrhenius(A=(729000,'cm^3/(mol*s)'), n=2.5, Ea=(49.16,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -51.40
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -48.42 		H298 (kcal/mol) = 51.59
S298 (cal/mol*K) = 9.02
G298 (kcal/mol) = 48.90
! Library reaction: Unclassified C2H5+HO2=C2H6+O2 3.000000e+11 0.000 0.000 ! Library reaction: Unclassified O2(2)+C2H6(30)=HO2(12)+C2H5(31) 7.290000e+05 2.500 49.160
C2H5 + HO2 ⇔ C2H4 + H2O2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
273. Unclassified 104. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.63e+13,'cm^3/(mol*s)'), n=0, Ea=(0.223,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -51.29
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -49.69 		H298 (kcal/mol) = -51.48
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -50.18
! Library reaction: Unclassified C2H5+HO2=C2H4+H2O2 3.000000e+11 0.000 0.000 ! Library reaction: Unclassified HO2(12)+C2H5(31)=H2O2(13)+C2H4(29) 3.630000e+13 0.000 0.223
C2H5 + H2O2 ⇔ C2H6 + HO2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
275. Unclassified 103. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.6+5.3+5.7
Arrhenius(A=(0.0477082,'m^3/(mol*s)'), n=2.25166, Ea=(15.2048,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.1939, dn = +|- 0.023462, dEa = +|- 0.122655 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+3.7+3.8+3.8
Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(0.974,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.9+4.5+5.5
Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(16.85,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.92
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = -11.26 		H298 (kcal/mol) = 13.23
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = 11.87
! Library reaction: Unclassified C2H5+H2O2=C2H6+HO2 8.700000e+09 0.000 0.974 ! Library reaction: Unclassified HO2(12)+C2H6(30)=H2O2(13)+C2H5(31) 1.100000e+05 2.500 16.850
C2H6 + H ⇔ C2H5 + H2
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
279. Unclassified 55. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.1+7.0+7.5
Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7.53,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.1+7.0+7.5
Arrhenius(A=(1.133e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7.53,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.70
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = -6.11 		H298 (kcal/mol) = -3.45
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = -5.57
! Library reaction: Unclassified C2H6+H=C2H5+H2 1.150000e+08 1.900 7.530 ! Library reaction: Unclassified H(6)+C2H6(30)=H2(9)+C2H5(31) 1.133000e+08 1.900 7.530
C2H6 + O ⇔ C2H5 + OH
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
280. Unclassified 56. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.5+7.2+7.7
Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5.69,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.4+7.3+7.9
Arrhenius(A=(176300,'cm^3/(mol*s)'), n=2.8, Ea=(5.803,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -2.18
S298 (cal/mol*K) = 9.69
G298 (kcal/mol) = -5.07 		H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = 8.76
G298 (kcal/mol) = -4.66
! Library reaction: Unclassified C2H6+O=C2H5+OH 8.980000e+07 1.920 5.690 ! Library reaction: Unclassified O(7)+C2H6(30)=OH(8)+C2H5(31) 1.763000e+05 2.800 5.803
C2H6 + OH ⇔ C2H5 + H2O
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
281. Unclassified 57. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.7+7.2+7.5
Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(0.87,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.8+7.2+7.5
Arrhenius(A=(9.463e+06,'cm^3/(mol*s)'), n=2, Ea=(0.994,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.37
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = -20.01 		H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = 4.42
G298 (kcal/mol) = -19.33
! Library reaction: Unclassified C2H6+OH=C2H5+H2O 3.540000e+06 2.120 0.870 ! Library reaction: Unclassified OH(8)+C2H6(30)=H2O(3)+C2H5(31) 9.463000e+06 2.000 0.994
C2H6 + CH2* ⇔ C2H5 + CH3
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
282. Unclassified 167. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.7+7.7+7.7
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.7+7.6+7.6
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.66,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.24
S298 (cal/mol*K) = 5.42
G298 (kcal/mol) = -20.85 		H298 (kcal/mol) = -18.83
S298 (cal/mol*K) = 4.46
G298 (kcal/mol) = -20.16
! Library reaction: Unclassified C2H6+CH2*=C2H5+CH3 4.000000e+13 0.000 -0.550 ! Library reaction: Unclassified CH2(S)(24)+C2H6(30)=CH3(18)+C2H5(31) 3.300000e+13 0.000 -0.660
C2H6 + CH3 ⇔ C2H5 + CH4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
283. Unclassified 59. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.7+4.8+5.4
Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10.45,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+4.1+5.7+6.5
MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+10,'cm^3/(mol*s)'), n=0, Ea=(9.42,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(8.299e+14,'cm^3/(mol*s)'), n=0, Ea=(22.26,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -4.54
S298 (cal/mol*K) = 2.45
G298 (kcal/mol) = -5.27 		H298 (kcal/mol) = -4.22
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -4.64
! Library reaction: Unclassified C2H6+CH3=C2H5+CH4 6.140000e+06 1.740 10.450 ! Library reaction: Unclassified CH3(18)+C2H6(30)=CH4(1)+C2H5(31) 5.600000e+10 0.000 9.420 DUPLICATE ! Library reaction: Unclassified CH3(18)+C2H6(30)=CH4(1)+C2H5(31) 8.299000e+14 0.000 22.260 DUPLICATE
C3H3 + H ⇔ pC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
284. Unclassified 597. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.1+8.0+7.4+6.9
log10(k(10 bar)/[mole,m,s]) +8.1+8.1+7.8+7.4
Chebyshev(coeffs=[[13.72,0.3297,-0.05655,0.004042],[-0.6045,0.5409,-0.07255,-0.00133],[-0.4327,0.3146,-0.01216,-0.008548],[-0.2479,0.1324,0.01585,-0.005187],[-0.1203,0.03685,0.01513,0.0002071],[-0.04964,0.002288,0.00645,0.002035]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -90.48
S298 (cal/mol*K) = -29.41
G298 (kcal/mol) = -81.71 		H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -29.06
G298 (kcal/mol) = -83.36
! Library reaction: Unclassified C3H3+H=pC3H4 1.500000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+C3H3(635)(+M)=C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.372e+01 3.297e-01 -5.655e-02 4.042e-03 / CHEB/ -6.045e-01 5.409e-01 -7.255e-02 -1.330e-03 / CHEB/ -4.327e-01 3.146e-01 -1.216e-02 -8.548e-03 / CHEB/ -2.479e-01 1.324e-01 1.585e-02 -5.187e-03 / CHEB/ -1.203e-01 3.685e-02 1.513e-02 2.071e-04 / CHEB/ -4.964e-02 2.288e-03 6.450e-03 2.035e-03 /
C3H3 + H ⇔ aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
285. Unclassified 614. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+4.8+4.2+3.6
log10(k(10 bar)/[mole,m,s]) +6.5+5.8+5.2+4.6
Chebyshev(coeffs=[[11.07,1.939,-0.04057,-0.02056],[-1.073,0.06744,0.04397,0.02174],[-0.4674,-0.002016,-0.0006477,0.0003124],[-0.1931,-0.003299,-0.002234,-0.001181],[-0.0667,-0.001431,-0.001006,-0.0005679],[-0.01458,-0.000397,-0.0002853,-0.0001666]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -89.17
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = -80.05 		H298 (kcal/mol) = -91.23
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = -82.68
! Library reaction: Unclassified C3H3+H=aC3H4 2.500000e+12 0.000 0.000 ! Library reaction: Unclassified H(6)+C3H3(635)(+M)=C3H4(718)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.107e+01 1.939e+00 -4.057e-02 -2.056e-02 / CHEB/ -1.073e+00 6.744e-02 4.397e-02 2.174e-02 / CHEB/ -4.674e-01 -2.016e-03 -6.477e-04 3.124e-04 / CHEB/ -1.931e-01 -3.299e-03 -2.234e-03 -1.181e-03 / CHEB/ -6.670e-02 -1.431e-03 -1.006e-03 -5.679e-04 / CHEB/ -1.458e-02 -3.970e-04 -2.853e-04 -1.666e-04 /
C3H3 + HO2 ⇔ O2 + aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
289. Unclassified 604. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.3+5.9+5.6
Arrhenius(A=(8.53062e+19,'cm^3/(mol*s)'), n=-2.536, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -40.06
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = -37.42 		H298 (kcal/mol) = -42.07
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -39.97
! Library reaction: Unclassified C3H3+HO2=O2+aC3H4 3.000000e+11 0.000 0.000 ! Library reaction: Unclassified HO2(12)+C3H3(635)=O2(2)+C3H4(718) 8.530620e+19 -2.536 0.000
C3H3 + HO2 ⇔ O2 + pC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
290. Unclassified 584. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.1+5.4+5.7
Arrhenius(A=(2.14707e+06,'cm^3/(mol*s)'), n=1.632, Ea=(0.473,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -41.38
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -39.08 		H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -40.66
! Library reaction: Unclassified C3H3+HO2=O2+pC3H4 2.500000e+12 0.000 0.000 ! Library reaction: Unclassified HO2(12)+C3H3(635)=O2(2)+C#CC(199) 2.147070e+06 1.632 0.473
C3H3 + HCO ⇔ CO + aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
291. Unclassified 610. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.0+6.5+6.1
Arrhenius(A=(9.47741e+23,'cm^3/(mol*s)'), n=-3.539, Ea=(1.419,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -73.52
S298 (cal/mol*K) = -9.54
G298 (kcal/mol) = -70.68 		H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -7.69
G298 (kcal/mol) = -73.25
! Library reaction: Unclassified C3H3+HCO=CO+aC3H4 2.500000e+13 0.000 0.000 ! Library reaction: Unclassified HCO(16)+C3H3(635)=CO(14)+C3H4(718) 9.477410e+23 -3.539 1.419
C3H3 + HCO ⇔ CO + pC3H4
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
292. Unclassified 591. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.7
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=-0, Ea=(0.441,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.83
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -72.34 		H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -73.94
! Library reaction: Unclassified C3H3+HCO=CO+pC3H4 2.500000e+13 0.000 0.000 ! Library reaction: Unclassified HCO(16)+C3H3(635)=CO(14)+C#CC(199) 6.000000e+13 -0.000 0.441
H + aC3H4 ⇔ C3H3 + H2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
302. Unclassified 606. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.3+6.2+6.9
Arrhenius(A=(1.4817e-06,'m^3/(mol*s)'), n=3.96102, Ea=(15.1658,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.50931, dn = +|- 0.0544979, dEa = +|- 0.284903 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.7+6.1
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5.5,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+1.2+3.0+4.1
Arrhenius(A=(0.07496,'cm^3/(mol*s)'), n=3.944, Ea=(16.255,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.04
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -17.12 		H298 (kcal/mol) = 12.98
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 14.50
! Library reaction: Unclassified H+aC3H4=C3H3+H2 1.300000e+06 2.000 5.500 ! Library reaction: Unclassified H2(9)+C3H3(635)=H(6)+C3H4(718) 7.496000e-02 3.944 16.255
H + aC3H4 ⇔ CH3CHCH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
303. Unclassified 761. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+1.9+2.0+1.8
Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16.3,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+3.4+3.5+3.5
log10(k(10 bar)/[mole,m,s]) +1.6+3.8+4.2+4.3
Chebyshev(coeffs=[[7.464,0.07296,-0.2332,-0.02435],[2.46,1.536,0.1056,-0.01451],[-0.3412,0.2309,0.06877,0.03398],[-0.1782,0.01813,-0.01236,-0.0003835],[-0.0339,-0.007929,-0.005885,-0.01044],[0.009537,-0.007707,0.006944,-0.003361]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -33.12
S298 (cal/mol*K) = -21.88
G298 (kcal/mol) = -26.60
! Library reaction: Unclassified H+aC3H4=CH3CHCH 5.400000e+29 -6.090 16.300 ! Library reaction: Unclassified H(6)+C3H4(718)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.464e+00 7.296e-02 -2.332e-01 -2.435e-02 / CHEB/ 2.460e+00 1.536e+00 1.056e-01 -1.451e-02 / CHEB/ -3.412e-01 2.309e-01 6.877e-02 3.398e-02 / CHEB/ -1.782e-01 1.813e-02 -1.236e-02 -3.835e-04 / CHEB/ -3.390e-02 -7.929e-03 -5.885e-03 -1.044e-02 / CHEB/ 9.537e-03 -7.707e-03 6.944e-03 -3.361e-03 / DUPLICATE
H + aC3H4 ⇔ CH3CCH2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
304. Unclassified 843. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.2+5.4+4.6
Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11.19,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+6.7+6.2+5.7
log10(k(10 bar)/[mole,m,s]) +6.5+7.0+6.8+6.5
Chebyshev(coeffs=[[12.1,0.5337,-0.06908,0.00421],[-0.0187,0.7819,-0.05125,-0.009724],[-0.483,0.3541,0.02463,-0.00961],[-0.2502,0.09281,0.02916,0.0006802],[-0.08845,-0.001278,0.009958,0.00361],[-0.01387,-0.01586,-0.001349,0.001366]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -36.68
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -30.32
! Library reaction: Unclassified H+aC3H4=CH3CCH2 9.460000e+42 -9.430 11.190 ! Library reaction: Unclassified H(6)+C3H4(718)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.210e+01 5.337e-01 -6.908e-02 4.210e-03 / CHEB/ -1.870e-02 7.819e-01 -5.125e-02 -9.724e-03 / CHEB/ -4.830e-01 3.541e-01 2.463e-02 -9.610e-03 / CHEB/ -2.502e-01 9.281e-02 2.916e-02 6.802e-04 / CHEB/ -8.845e-02 -1.278e-03 9.958e-03 3.610e-03 / CHEB/ -1.387e-02 -1.586e-02 -1.349e-03 1.366e-03 / DUPLICATE
H + aC3H4 ⇔ aC3H5
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
305. Unclassified 728. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.7+6.3+5.5
Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26.949,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+6.8+6.7+6.3
log10(k(10 bar)/[mole,m,s]) +5.8+7.0+7.1+6.9
Chebyshev(coeffs=[[11.73,0.3517,-0.05103,0.001595],[0.8927,0.6081,-0.07361,-0.002295],[-0.3433,0.389,-0.01753,-0.009192],[-0.2504,0.1773,0.0183,-0.007383],[-0.1307,0.04732,0.02191,-0.0008225],[-0.05294,-0.005314,0.01064,0.003045]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -56.59
S298 (cal/mol*K) = -25.21
G298 (kcal/mol) = -49.08
! Library reaction: Unclassified H+aC3H4=aC3H5 1.520000e+59 -13.540 26.949 ! Library reaction: Unclassified H(6)+C3H4(718)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.173e+01 3.517e-01 -5.103e-02 1.595e-03 / CHEB/ 8.927e-01 6.081e-01 -7.361e-02 -2.295e-03 / CHEB/ -3.433e-01 3.890e-01 -1.753e-02 -9.192e-03 / CHEB/ -2.504e-01 1.773e-01 1.830e-02 -7.383e-03 / CHEB/ -1.307e-01 4.732e-02 2.191e-02 -8.225e-04 / CHEB/ -5.294e-02 -5.314e-03 1.064e-02 3.045e-03 / DUPLICATE
OH + aC3H4 ⇔ C3H3 + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
307. Unclassified 620. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.8+7.1
Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.3+7.7
Arrhenius(A=(33830,'cm^3/(mol*s)'), n=2.802, Ea=(0.933,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -29.71
S298 (cal/mol*K) = 4.38
G298 (kcal/mol) = -31.01 		H298 (kcal/mol) = -27.53
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -28.25
! Library reaction: Unclassified OH+aC3H4=C3H3+H2O 5.300000e+06 2.000 2.000 ! Library reaction: Unclassified OH(8)+C3H4(718)=H2O(3)+C3H3(635) 3.383000e+04 2.802 0.933
CH3 + aC3H4 ⇔ C3H3 + CH4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
308. Unclassified 605. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.2+5.4+6.2
Arrhenius(A=(1.98649e-07,'m^3/(mol*s)'), n=4.13648, Ea=(28.9706,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.03322, dn = +|- 0.00432708, dEa = +|- 0.0226211 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.4+5.0+5.3
Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7.7,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+1.3+3.6+4.9
Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(20.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = 1.34
G298 (kcal/mol) = -16.27 		H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = 0.60
G298 (kcal/mol) = 13.57
! Library reaction: Unclassified CH3+aC3H4=C3H3+CH4 1.300000e+12 0.000 7.700 ! Library reaction: Unclassified CH4(1)+C3H3(635)=CH3(18)+C3H4(718) 6.360000e-02 4.340 20.500
C2H + aC3H4 ⇔ C2H2 + C3H3
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
310. Unclassified 627. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.1+6.2
Arrhenius(A=(9.86244e+08,'cm^3/(mol*s)'), n=0.967, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -43.72
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -43.78 		H298 (kcal/mol) = -42.10
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -41.60
! Library reaction: Unclassified C2H+aC3H4=C2H2+C3H3 1.000000e+13 0.000 0.000 ! Library reaction: Unclassified C2H(21)+C3H4(718)=C2H2(22)+C3H3(635) 9.862440e+08 0.967 0.000
H + pC3H4 ⇔ H + aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
313. Unclassified 469. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.9+7.4+7.7
Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10.079,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+7.0+7.5+7.8
log10(k(10 bar)/[mole,m,s]) +4.4+6.7+7.4+7.8
Chebyshev(coeffs=[[11.31,-1.002,-0.1261,0.007456],[2.547,0.972,0.04049,-0.02706],[0.1255,0.1434,0.08608,0.004818],[-0.03619,-0.07088,0.0153,0.01242],[-0.01184,-0.051,-0.0137,0.002422],[0.005625,-0.01257,-0.01004,-0.002206]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66 		H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -0.68
! Library reaction: Unclassified H+pC3H4=H+aC3H4 6.270000e+17 -0.910 10.079 ! Library reaction: Unclassified H(6)+C3H4(718)(+M)=H(6)+C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.131e+01 -1.002e+00 -1.261e-01 7.456e-03 / CHEB/ 2.547e+00 9.720e-01 4.049e-02 -2.706e-02 / CHEB/ 1.255e-01 1.434e-01 8.608e-02 4.818e-03 / CHEB/ -3.619e-02 -7.088e-02 1.530e-02 1.242e-02 / CHEB/ -1.184e-02 -5.100e-02 -1.370e-02 2.422e-03 / CHEB/ 5.625e-03 -1.257e-02 -1.004e-02 -2.206e-03 /
H + pC3H4 ⇔ CH3CCH2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
314. Unclassified 824. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.5+5.6+4.8
Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13.69,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.6+6.2+5.8
log10(k(10 bar)/[mole,m,s]) +6.2+7.0+6.9+6.6
Chebyshev(coeffs=[[11.72,0.6622,-0.098,0.008806],[0.468,0.8618,-0.04052,-0.01728],[-0.5091,0.3242,0.04602,-0.01082],[-0.2362,0.05529,0.03504,0.002854],[-0.07088,-0.02091,0.009064,0.004243],[-0.002122,-0.02321,-0.002169,0.001201]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = -21.00
G298 (kcal/mol) = -29.63
! Library reaction: Unclassified H+pC3H4=CH3CCH2 1.660000e+47 -10.580 13.690 ! Library reaction: Unclassified H(6)+C#CC(199)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.172e+01 6.622e-01 -9.800e-02 8.806e-03 / CHEB/ 4.680e-01 8.618e-01 -4.052e-02 -1.728e-02 / CHEB/ -5.091e-01 3.242e-01 4.602e-02 -1.082e-02 / CHEB/ -2.362e-01 5.529e-02 3.504e-02 2.854e-03 / CHEB/ -7.088e-02 -2.091e-02 9.064e-03 4.243e-03 / CHEB/ -2.122e-03 -2.321e-02 -2.169e-03 1.201e-03 / DUPLICATE
H + pC3H4 ⇔ CH3CHCH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
315. Unclassified 755. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+4.6+3.9+3.3
Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4.3,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.5+5.2+6.1+6.6
log10(k(10 bar)/[mole,m,s]) +1.9+5.1+6.1+6.6
Chebyshev(coeffs=[[8.691,-0.6886,-0.1976,0.001592],[4.075,0.6891,0.1557,-0.02805],[0.1023,0.0853,0.06148,0.01904],[-0.007253,-0.05582,-0.003434,0.01029],[-0.006522,-0.03621,-0.01487,-0.001008],[0.003096,-0.008057,-0.007371,-0.003095]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -32.34
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -25.92
! Library reaction: Unclassified H+pC3H4=CH3CHCH 5.500000e+28 -5.740 4.300 ! Library reaction: Unclassified H(6)+C#CC(199)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.691e+00 -6.886e-01 -1.976e-01 1.592e-03 / CHEB/ 4.075e+00 6.891e-01 1.557e-01 -2.805e-02 / CHEB/ 1.023e-01 8.530e-02 6.148e-02 1.904e-02 / CHEB/ -7.253e-03 -5.582e-02 -3.434e-03 1.029e-02 / CHEB/ -6.522e-03 -3.621e-02 -1.487e-02 -1.008e-03 / CHEB/ 3.096e-03 -8.057e-03 -7.371e-03 -3.095e-03 / DUPLICATE
H + pC3H4 ⇔ aC3H5
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
316. Unclassified 713. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.7+4.4+3.8
Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31.644,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.5+5.7+6.4+6.7
log10(k(10 bar)/[mole,m,s]) +2.8+5.5+6.4+6.7
Chebyshev(coeffs=[[9.682,-0.9107,-0.1516,0.00998],[3.193,0.902,0.07732,-0.03329],[0.1263,0.1169,0.08358,0.01001],[-0.02539,-0.06703,0.009705,0.01288],[-0.01077,-0.04644,-0.01487,0.001866],[0.00366,-0.0123,-0.01001,-0.002445]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -55.80
S298 (cal/mol*K) = -24.87
G298 (kcal/mol) = -48.39
! Library reaction: Unclassified H+pC3H4=aC3H5 4.910000e+60 -14.370 31.644 ! Library reaction: Unclassified H(6)+C#CC(199)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.682e+00 -9.107e-01 -1.516e-01 9.980e-03 / CHEB/ 3.193e+00 9.020e-01 7.732e-02 -3.329e-02 / CHEB/ 1.263e-01 1.169e-01 8.358e-02 1.001e-02 / CHEB/ -2.539e-02 -6.703e-02 9.705e-03 1.288e-02 / CHEB/ -1.077e-02 -4.644e-02 -1.487e-02 1.866e-03 / CHEB/ 3.660e-03 -1.230e-02 -1.001e-02 -2.445e-03 / DUPLICATE
H + pC3H4 ⇔ C3H3 + H2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
317. Unclassified 587. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.7+6.6+7.1
Arrhenius(A=(3.80601e-05,'m^3/(mol*s)'), n=3.60373, Ea=(12.9554,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.46825, dn = +|- 0.0508467, dEa = +|- 0.265816 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.7+6.1
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5.5,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+1.7+3.4+4.4
Arrhenius(A=(3.056,'cm^3/(mol*s)'), n=3.503, Ea=(15.039,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = 5.81
G298 (kcal/mol) = -15.46 		H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 13.81
! Library reaction: Unclassified H+pC3H4=C3H3+H2 1.300000e+06 2.000 5.500 ! Library reaction: Unclassified H2(9)+C3H3(635)=H(6)+C#CC(199) 3.056000e+00 3.503 15.039
C3H3 + pC3H4 ⇔ C3H3 + aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
318. Unclassified 631. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.7+4.8+5.4
Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10.45,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.3+5.3
Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(11.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66 		H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 0.35
G298 (kcal/mol) = 0.68
! Library reaction: Unclassified C3H3+pC3H4=C3H3+aC3H4 6.140000e+06 1.740 10.450 ! Library reaction: Unclassified C3H3(635)+C#CC(199)=C3H3(635)+C3H4(718) 1.530000e-02 4.340 11.500
OH + pC3H4 ⇔ C3H3 + H2O
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
321. Unclassified 601. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.0+6.3+6.6
Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(0.1,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+7.0+7.3
Arrhenius(A=(12560,'cm^3/(mol*s)'), n=2.794, Ea=(0.153,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.39
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -29.35 		H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -27.57
! Library reaction: Unclassified OH+pC3H4=C3H3+H2O 1.000000e+06 2.000 0.100 ! Library reaction: Unclassified OH(8)+C#CC(199)=H2O(3)+C3H3(635) 1.256000e+04 2.794 0.153
C2H + pC3H4 ⇔ C2H2 + C3H3
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
322. Unclassified 628. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.9+6.1
Arrhenius(A=(7.39683e+08,'cm^3/(mol*s)'), n=0.967, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -42.41
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = -42.12 		H298 (kcal/mol) = -41.31
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = -40.92
! Library reaction: Unclassified C2H+pC3H4=C2H2+C3H3 1.000000e+13 0.000 0.000 ! Library reaction: Unclassified C2H(21)+C#CC(199)=C2H2(22)+C3H3(635) 7.396830e+08 0.967 0.000
CH3 + pC3H4 ⇔ C3H3 + CH4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
323. Unclassified 585. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.0+5.2+6.0
Arrhenius(A=(5.63622e-08,'m^3/(mol*s)'), n=4.2202, Ea=(26.8272,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.02991, dn = +|- 0.00390175, dEa = +|- 0.0203975 kJ/mol""")

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.6+5.1+5.4
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7.7,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+1.3+3.4+4.7
Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(19.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = -14.61 		H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 12.88
! Library reaction: Unclassified CH3+pC3H4=C3H3+CH4 1.800000e+12 0.000 7.700 ! Library reaction: Unclassified CH4(1)+C3H3(635)=CH3(18)+C#CC(199) 2.864000e-02 4.340 19.300
H + aC3H5 ⇔ H2 + aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
326. Unclassified 718. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.7+5.4+5.8
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)'), n=0, Ea=(9.323,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -47.62
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -48.10
! Library reaction: Unclassified H+aC3H5=H2+aC3H4 1.800000e+13 0.000 0.000 ! Library reaction: Unclassified H(6)+C3H5(202)=H2(9)+C3H4(718) 6.030000e+12 0.000 9.323
OH + aC3H5 ⇔ H2O + aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
329. Unclassified 716. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+5.9+6.1
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -61.85
! Library reaction: Unclassified OH+aC3H5=H2O+aC3H4 6.000000e+12 0.000 0.000 ! Library reaction: Unclassified OH(8)+C3H5(202)=H2O(3)+C3H4(718) 6.030000e+12 0.000 6.000
O2 + aC3H5 ⇔ HO2 + aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
330. Unclassified 722. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+0.6+2.0+2.6
Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22.428,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+3.1+4.1+4.6
Arrhenius(A=(1.2044e+12,'cm^3/(mol*s)'), n=0, Ea=(13.55,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = 7.43
S298 (cal/mol*K) = 3.53
G298 (kcal/mol) = 6.37
! Library reaction: Unclassified O2+aC3H5=HO2+aC3H4 4.990000e+15 -1.400 22.428 ! Library reaction: Unclassified O2(2)+C3H5(202)=HO2(12)+C3H4(718) 1.204400e+12 0.000 13.550
CH3 + aC3H5 ⇔ CH4 + aC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
337. Unclassified 715. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.5+5.5+5.4
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.131,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.2+5.6+5.8
Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -48.39
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -47.17
! Library reaction: Unclassified CH3+aC3H5=CH4+aC3H4 3.000000e+12 -0.320 -0.131 ! Library reaction: Unclassified CH3(18)+C3H5(202)=CH4(1)+C3H4(718) 3.010000e+12 0.000 6.000
aC3H5 ⇔ CH3CCH2
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
338. Unclassified 848. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -14.3-2.0+1.1+2.1
Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75.868,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.2+3.5+5.7+6.4
log10(k(10 bar)/[mole,m,s]) -5.2+3.9+6.4+7.3
Chebyshev(coeffs=[[-4.707,0.7789,-0.149,0.02425],[12.42,0.9225,-0.04472,-0.02261],[-0.6293,0.3884,0.03708,-0.01034],[-0.3197,0.1097,0.03109,0.002078],[-0.129,0.01225,0.01074,0.002927],[-0.03912,-0.006635,0.0003757,0.0005769]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -19.91
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -18.76
! Library reaction: Unclassified aC3H5=CH3CCH2 7.060000e+56 -14.080 75.868 ! Library reaction: Unclassified C3H5(201)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.707e+00 7.789e-01 -1.490e-01 2.425e-02 / CHEB/ 1.242e+01 9.225e-01 -4.472e-02 -2.261e-02 / CHEB/ -6.293e-01 3.884e-01 3.708e-02 -1.034e-02 / CHEB/ -3.197e-01 1.097e-01 3.109e-02 2.078e-03 / CHEB/ -1.290e-01 1.225e-02 1.074e-02 2.927e-03 / CHEB/ -3.912e-02 -6.635e-03 3.757e-04 5.769e-04 /
aC3H5 ⇔ CH3CHCH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
339. Unclassified 763. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-3.4-0.3+0.7
Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73.3,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.9+3.4+5.2+5.7
log10(k(10 bar)/[mole,m,s]) -3.7+4.2+6.2+6.9
Chebyshev(coeffs=[[-3.784,1.182,-0.2216,0.02423],[10.79,1.119,0.01652,-0.04633],[-0.7402,0.3343,0.0713,0.002883],[-0.316,0.06944,0.01417,0.01357],[-0.1028,0.006623,-0.006195,0.001667],[-0.01888,-0.0009773,-0.002809,-0.00342]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -22.47
! Library reaction: Unclassified aC3H5=CH3CHCH 5.000000e+51 -13.020 73.300 ! Library reaction: Unclassified C3H5(167)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.784e+00 1.182e+00 -2.216e-01 2.423e-02 / CHEB/ 1.079e+01 1.119e+00 1.652e-02 -4.633e-02 / CHEB/ -7.402e-01 3.343e-01 7.130e-02 2.883e-03 / CHEB/ -3.160e-01 6.944e-02 1.417e-02 1.357e-02 / CHEB/ -1.028e-01 6.623e-03 -6.195e-03 1.667e-03 / CHEB/ -1.888e-02 -9.773e-04 -2.809e-03 -3.420e-03 /
CH3CCH2 ⇔ CH3CHCH
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
341. Unclassified 849. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7-1.7-0.0+0.3
Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53.9,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.9+1.9+3.8+4.5
log10(k(10 bar)/[mole,m,s]) -5.2+3.2+5.3+6.1
Chebyshev(coeffs=[[-5.938,2.089,-0.3713,-0.03926],[11.8,1.168,0.1174,-0.01591],[-0.7904,0.1715,0.119,0.01079],[-0.2868,-0.004318,0.004309,0.01858],[-0.05786,-0.03078,-0.01178,0.003554],[0.01062,-0.01393,-0.006584,-0.001235]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -3.55
S298 (cal/mol*K) = 0.53
G298 (kcal/mol) = -3.71
! Library reaction: Unclassified CH3CCH2=CH3CHCH 1.500000e+48 -12.710 53.900 ! Library reaction: Unclassified C3H5(167)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.938e+00 2.089e+00 -3.713e-01 -3.926e-02 / CHEB/ 1.180e+01 1.168e+00 1.174e-01 -1.591e-02 / CHEB/ -7.904e-01 1.715e-01 1.190e-01 1.079e-02 / CHEB/ -2.868e-01 -4.318e-03 4.309e-03 1.858e-02 / CHEB/ -5.786e-02 -3.078e-02 -1.178e-02 3.554e-03 / CHEB/ 1.062e-02 -1.393e-02 -6.584e-03 -1.235e-03 /
CH3CCH2 + H ⇔ H2 + pC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
342. Unclassified 816. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -68.32
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -67.54
! Library reaction: Unclassified CH3CCH2+H=H2+pC3H4 3.340000e+12 0.000 0.000 ! Library reaction: Unclassified H(6)+C3H5(201)=H2(9)+C#CC(199) 4.000000e+13 0.000 0.000
CH3CCH2 + O ⇔ CH2CO + CH3
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
343. Unclassified 811. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.6-15.2-8.0-4.3
log10(k(10 bar)/[mole,m,s]) -36.6-15.2-8.0-4.3
Chebyshev(coeffs=[[-27.7,-0.02374,-0.01623,-0.008742],[31.42,0.02571,0.01747,0.009316],[0.1092,-0.00339,-0.002217,-0.001102],[0.05682,-0.00188,-0.001299,-0.0007128],[0.02145,0.0008036,0.0005265,0.0002624],[0.005892,-0.000856,-0.0005805,-0.0003084]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = 96.62
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = 97.38
! Library reaction: Unclassified CH3CCH2+O=CH2CO+CH3 6.000000e+13 0.000 0.000 ! Library reaction: Unclassified CH3(18)+CH2CO(27)(+M)=O(7)+C3H5(201)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.770e+01 -2.374e-02 -1.623e-02 -8.742e-03 / CHEB/ 3.142e+01 2.571e-02 1.747e-02 9.316e-03 / CHEB/ 1.092e-01 -3.390e-03 -2.217e-03 -1.102e-03 / CHEB/ 5.682e-02 -1.880e-03 -1.299e-03 -7.128e-04 / CHEB/ 2.145e-02 8.036e-04 5.265e-04 2.624e-04 / CHEB/ 5.892e-03 -8.560e-04 -5.805e-04 -3.084e-04 /
CH3 + CH3CCH2 ⇔ CH4 + pC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
348. Unclassified 812. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -69.09
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -66.61
! Library reaction: Unclassified CH3+CH3CCH2=CH4+pC3H4 1.000000e+11 0.000 0.000 ! Library reaction: Unclassified CH3(18)+C3H5(201)=CH4(1)+C#CC(199) 2.000000e+13 0.000 0.000
CH3CHCH + H ⇔ H2 + pC3H4
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
350. Unclassified 747. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.27916e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -71.87
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -71.25
! Library reaction: Unclassified CH3CHCH+H=H2+pC3H4 3.340000e+12 0.000 0.000 ! Library reaction: Unclassified H(6)+C3H5(167)=H2(9)+C#CC(199) 1.279160e+12 -0.000 0.000
CH3 + CH3CHCH ⇔ CH4 + pC3H4
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
356. Unclassified 743. Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.4+6.4+6.4
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0, Ea=(0.43,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -72.64
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -70.32
! Library reaction: Unclassified CH3+CH3CHCH=CH4+pC3H4 1.000000e+11 0.000 0.000 ! Library reaction: Unclassified CH3(18)+C3H5(167)=CH4(1)+C#CC(199) 3.000000e+12 -0.000 0.430
CH3CH2O ⇔ CH2O + CH3
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
803. Unclassified 223. Unclassified
* Reaction was found in reverse

Fitted Reverse Kinetics: Pressure dependent

Original Kinetics:

T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.9+6.7+7.1+6.9
log10(k(10 bar)/[mole,m,s]) +4.9+7.7+8.1+7.9
ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23.8,'kcal/mol'), T0=(1,'K')), efficiencies={})
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.4+2.0+2.3+2.4
log10(k(10 bar)/[mole,m,s]) +1.3+3.0+3.3+3.4
Chebyshev(coeffs=[[6.568,1.952,-0.03275,-0.01733],[2.059,0.01945,0.01314,0.006938],[-0.02979,0.01695,0.01136,0.00591],[-0.122,0.01058,0.007068,0.003657],[-0.0497,0.0003816,0.0003098,0.0002117],[-0.001836,-0.003325,-0.002162,-0.001063]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 		H298 (kcal/mol) = -11.71
S298 (cal/mol*K) = -33.51
G298 (kcal/mol) = -1.73
! Library reaction: Unclassified CH3CH2O+M=CH2O+CH3+M 5.350e+37 -6.960 23.800 ! Library reaction: Unclassified CH2O(19)+CH3(18)(+M)=C2H5O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.568e+00 1.952e+00 -3.275e-02 -1.733e-02 / CHEB/ 2.059e+00 1.945e-02 1.314e-02 6.938e-03 / CHEB/ -2.979e-02 1.695e-02 1.136e-02 5.910e-03 / CHEB/ -1.220e-01 1.058e-02 7.068e-03 3.657e-03 / CHEB/ -4.970e-02 3.816e-04 3.098e-04 2.117e-04 / CHEB/ -1.836e-03 -3.325e-03 -2.162e-03 -1.063e-03 /

Model 1: Unique Reactions (587)


IndexReactionFamily
6. H + H + H2 ⇔ H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+3.2+3.0+3.0
Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Library reaction: Unclassified H+H+H2=H2+H2 9.000000e+16 -0.600 0.000
7. H + H + H2O ⇔ H2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.0+3.8+3.6
Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Library reaction: Unclassified H+H+H2O=H2+H2O 5.624000e+19 -1.250 0.000
8. H + H + CO2 ⇔ H2 + CO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+2.7+2.4+2.1
Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Library reaction: Unclassified H+H+CO2=H2+CO2 5.500000e+20 -2.000 0.000
40. HCO + H2O ⇔ CO + H + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+5.3+6.4+6.9
Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 15.65
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.38
! Library reaction: Unclassified HCO+H2O=CO+H+H2O 1.122000e+18 -1.000 17.000
43. C + OH ⇔ CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -154.58
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -152.48
! Library reaction: Unclassified C+OH=CO+H 5.000000e+13 0.000 0.000
44. C + O2 ⇔ CO + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.7
Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0.576,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -138.15
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -137.83
! Library reaction: Unclassified C+O2=CO+O 5.800000e+13 0.000 0.576
45. CH + H ⇔ C + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -22.94
! Library reaction: Unclassified CH+H=C+H2 1.100000e+14 0.000 0.000
55. CH2 + O ⇔ H + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.18
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -90.01
! Library reaction: Unclassified CH2+O=H+HCO 8.000000e+13 0.000 0.000
62. C + CH2 ⇔ C2H + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -77.63
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -75.89
! Library reaction: Unclassified C+CH2=C2H+H 5.000000e+13 0.000 0.000
65. CH2 + CH2 ⇔ C2H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -133.00
S298 (cal/mol*K) = -13.68
G298 (kcal/mol) = -128.92
! Library reaction: Unclassified CH2+CH2=C2H2+H2 3.200000e+13 0.000 0.000
67. AR + CH2* ⇔ AR + CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+6.9+6.9
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified AR+CH2*=AR+CH2 9.000000e+12 0.000 0.600
69. CH2* + O ⇔ CO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -188.72
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -187.15
! Library reaction: Unclassified CH2*+O=CO+H2 1.500000e+13 0.000 0.000
70. CH2* + O ⇔ H + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -100.16
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = -99.36
! Library reaction: Unclassified CH2*+O=H+HCO 1.500000e+13 0.000 0.000
73. CH2* + O2 ⇔ CO + H + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.09
S298 (cal/mol*K) = 24.31
G298 (kcal/mol) = -75.33
! Library reaction: Unclassified CH2*+O2=CO+H+OH 2.800000e+13 0.000 0.000
74. CH2* + O2 ⇔ CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -186.96
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -186.40
! Library reaction: Unclassified CH2*+O2=CO+H2O 1.200000e+13 0.000 0.000
98. C + CH3 ⇔ C2H2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.76
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -97.16
! Library reaction: Unclassified C+CH3=C2H2+H 5.000000e+13 0.000 0.000
106. CH3 + HCCO ⇔ C2H4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+HCCO=C2H4+CO 5.000000e+13 0.000 0.000
143. C2O + H ⇔ CH + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.31
S298 (cal/mol*K) = 7.74
G298 (kcal/mol) = -7.62
! Library reaction: Unclassified C2O+H=CH+CO 5.000000e+13 0.000 0.000
144. C2O + O ⇔ CO + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -181.95
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -181.99
! Library reaction: Unclassified C2O+O=CO+CO 5.000000e+13 0.000 0.000
145. C2O + OH ⇔ CO + CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.26
S298 (cal/mol*K) = 22.16
G298 (kcal/mol) = -85.87
! Library reaction: Unclassified C2O+OH=CO+CO+H 2.000000e+13 0.000 0.000
146. C2O + O2 ⇔ CO + CO + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.84
S298 (cal/mol*K) = 28.11
G298 (kcal/mol) = -71.22
! Library reaction: Unclassified C2O+O2=CO+CO+O 2.000000e+13 0.000 0.000
153. HCCO + OH ⇔ C2O + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCCO+OH=C2O+H2O 3.000000e+13 0.000 0.000
160. C2H2 + OH ⇔ H + HCCOH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+3.7+5.0+5.8
Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+OH=H+HCCOH 5.040000e+05 2.300 13.500
163. C2H2 + HCO ⇔ C2H3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.7+6.5+6.9
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.36
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -19.81
! Library reaction: Unclassified C2H2+HCO=C2H3+CO 1.000000e+07 2.000 6.000
164. C2H2 + CH2 ⇔ C3H3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.6+6.1+6.4
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6.62,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.51
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -11.81
! Library reaction: Unclassified C2H2+CH2=C3H3+H 1.200000e+13 0.000 6.620
166. C2H + C2H2 ⇔ C4H2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C2H2=C4H2+H 9.600000e+13 0.000 0.000
167. C2H + C2H2 ⇔ nC4H3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+5.6+4.7+4.1
log10(k(10 bar)/[mole,m,s]) +7.3+6.6+5.7+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-0.363,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1.871,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5610,'K'), T2=(13400,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 2.5, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C2H2(+M)=nC4H3(+M) 8.300e+10 0.899 -0.363 LOW/ 1.240e+31 -4.718 1.871 / TROE/ 1.000e+00 100 5.61e+03 1.34e+04 /
168. C2H + C2H2 ⇔ iC4H3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+5.6+4.7+4.1
log10(k(10 bar)/[mole,m,s]) +7.3+6.6+5.7+5.1
Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-0.363,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1.871,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5610,'K'), T2=(13400,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 2.5, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C2H2(+M)=iC4H3(+M) 8.300e+10 0.899 -0.363 LOW/ 1.240e+31 -4.718 1.871 / TROE/ 1.000e+00 100 5.61e+03 1.34e+04 /
169. C2H2 + HCCO ⇔ C3H3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.3+4.6+4.7
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+HCCO=C3H3+CO 1.000000e+11 0.000 3.000
178. C2H2 + H2CC ⇔ C4H4 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.1+6.2+6.0+5.5
log10(k(10 bar)/[mole,m,s]) +6.1+6.2+6.2+6.0
Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2.4,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7.417,'kcal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4160,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+H2CC(+M)=C4H4(+M) 3.500e+05 2.055 -2.400 LOW/ 1.400e+60 -12.599 7.417 / TROE/ 9.800e-01 56 580 4.16e+03 /
179. C2H4 + H2CC ⇔ C4H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+H2CC=C4H6 1.000000e+12 0.000 0.000
180. CH2CO + H ⇔ CH2CHO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+5.0+4.4+3.8
log10(k(10 bar)/[mole,m,s]) +4.6+5.8+5.4+4.8
Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8.5,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11.9,'kcal/mol'), T0=(1,'K')), alpha=0.337, T3=(1710,'K'), T1=(3200,'K'), T2=(4130,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CO+H(+M)=CH2CHO(+M) 3.300e+14 -0.060 8.500 LOW/ 3.800e+41 -7.640 11.900 / TROE/ 3.370e-01 1.71e+03 3.2e+03 4.13e+03 /
186. H + HCCOH ⇔ CH2CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+HCCOH=CH2CO+H 1.000000e+13 0.000 0.000
191. C2H3 + O ⇔ CH3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -122.50
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -122.27
! Library reaction: Unclassified C2H3+O=CH3+CO 4.800000e+13 0.000 0.000
194. C2H3 + O2 ⇔ CH2CHO + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+5.9
Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(0.011,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+O2=CH2CHO+O 8.803000e+10 0.290 0.011
196. C2H3 + HO2 ⇔ CH2CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+HO2=CH2CHO+OH 1.000000e+13 0.000 0.000
199. C2H3 + HCO ⇔ C2H3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+HCO=C2H3CHO 1.800000e+13 0.000 0.000
201. C2H3 + CH3 ⇔ C3H6 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.4+7.1+6.4
log10(k(10 bar)/[mole,m,s]) +7.4+7.4+7.3+6.9
Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9.77,'kcal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340,'K'), T1=(60000,'K'), T2=(10100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3(+M)=C3H6(+M) 2.500e+13 0.000 0.000 LOW/ 4.270e+58 -11.940 9.770 / TROE/ 1.750e-01 1.34e+03 6e+04 1.01e+04 /
202. C2H3 + CH3 ⇔ H + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+5.6+6.5+6.8
Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18.618,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3=H+aC3H5 1.500000e+24 -2.830 18.618
203. C2H2 + C2H3 ⇔ C4H4 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.9+5.4+5.6
Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C2H3=C4H4+H 2.000000e+18 -1.680 10.600
204. C2H2 + C2H3 ⇔ nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.1+3.4+2.7
Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C2H3=nC4H5 9.300000e+38 -8.760 12.000
205. C2H2 + C2H3 ⇔ iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+3.2+2.6+1.9
Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C2H3=iC4H5 1.600000e+46 -10.980 18.600
206. C2H3 + C2H3 ⇔ C4H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.3+5.6
Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12.483,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H3=C4H6 1.500000e+42 -8.840 12.483
207. C2H3 + C2H3 ⇔ H + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.8+6.3+6.5
Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13.654,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H3=H+iC4H5 1.200000e+22 -2.440 13.654
208. C2H3 + C2H3 ⇔ H + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+4.9+5.7+6.0
Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15.361,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H3=H+nC4H5 2.400000e+20 -2.040 15.361
210. CH2CHO ⇔ CH3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+4.2+6.0+6.6
Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHO=CH3+CO 7.800000e+41 -9.147 46.900
211. CH2CHO + H ⇔ CH3CHO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+5.9+4.7+3.9
log10(k(10 bar)/[mole,m,s]) +7.8+6.8+5.7+4.9
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4.7,'kcal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7240,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHO+H(+M)=CH3CHO(+M) 1.000e+14 0.000 0.000 LOW/ 5.200e+39 -7.297 4.700 / TROE/ 5.500e-01 8.9e+03 4.35e+03 7.24e+03 /
212. CH2CHO + H ⇔ CH3CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHO+H=CH3CO+H 5.000000e+12 0.000 0.000
213. CH2CHO + H ⇔ CH3 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHO+H=CH3+HCO 9.000000e+13 0.000 0.000
214. CH2CHO + H ⇔ CH2CO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHO+H=CH2CO+H2 2.000000e+13 0.000 4.000
215. CH2CHO + O ⇔ CH2CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHO+O=CH2CO+OH 2.000000e+13 0.000 4.000
216. CH2CHO + OH ⇔ CH2CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.6+6.7+6.8
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHO+OH=CH2CO+H2O 1.000000e+13 0.000 2.000
217. CH2CHO + O2 ⇔ CH2CO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHO+O2=CH2CO+HO2 1.400000e+11 0.000 0.000
218. CH2CHO + O2 ⇔ CH2O + CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.3+4.3+4.3
Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHO+O2=CH2O+CO+OH 1.800000e+10 0.000 0.000
220. CH3CO + H ⇔ CH3CHO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.8+6.7+5.4+4.4
log10(k(10 bar)/[mole,m,s]) +7.9+7.4+6.4+5.4
Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5.5,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5130,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = -89.43
S298 (cal/mol*K) = -28.25
G298 (kcal/mol) = -81.01
! Library reaction: Unclassified CH3CO+H(+M)=CH3CHO(+M) 9.600e+13 0.000 0.000 LOW/ 3.850e+44 -8.569 5.500 / TROE/ 1.000e+00 2.9e+03 2.9e+03 5.13e+03 /
227. CH3CO + H2O2 ⇔ CH3CHO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.5+4.1+4.4
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8.226,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -1.22
! Library reaction: Unclassified CH3CO+H2O2=CH3CHO+HO2 1.800000e+11 0.000 8.226
228. CH3 + HCO ⇔ CH3CHO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.7+5.7+4.7
log10(k(10 bar)/[mole,m,s]) +7.2+7.0+6.4+5.6
Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5.1,'kcal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.1,'K'), T1=(2080,'K'), T2=(5090,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = -84.87
S298 (cal/mol*K) = -36.90
G298 (kcal/mol) = -73.87
! Library reaction: Unclassified CH3+HCO(+M)=CH3CHO(+M) 1.800e+13 0.000 0.000 LOW/ 2.200e+48 -9.588 5.100 / TROE/ 6.173e-01 13.1 2.08e+03 5.09e+03 /
229. CH3CHO + H ⇔ CH3CO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+6.9+7.2
Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.77
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -16.16
! Library reaction: Unclassified CH3CHO+H=CH3CO+H2 4.100000e+09 1.160 2.400
230. CH3CHO + H ⇔ CH4 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+4.7+4.7+4.7
Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -20.17
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = -22.46
! Library reaction: Unclassified CH3CHO+H=CH4+HCO 5.000000e+10 0.000 0.000
231. CH3CHO + O ⇔ CH3CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.5+6.6
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.25
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -15.11
! Library reaction: Unclassified CH3CHO+O=CH3CO+OH 5.800000e+12 0.000 1.800
232. CH3CHO + OH ⇔ CH3CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+6.9
Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1.11,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -29.44
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -30.05
! Library reaction: Unclassified CH3CHO+OH=CH3CO+H2O 2.350000e+10 0.730 -1.110
233. CH3 + CH3CHO ⇔ CH3CO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.6+5.7+6.5
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2.46,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.61
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -15.31
! Library reaction: Unclassified CH3+CH3CHO=CH3CO+CH4 2.000000e-06 5.600 2.460
234. CH3CHO + HCO ⇔ CH4 + CO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.6+5.4+5.8
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = 28.70
G298 (kcal/mol) = -13.08
! Library reaction: Unclassified CH3CHO+HCO=CH4+CO+HCO 8.000000e+12 0.000 10.400
235. CH3CHO + O2 ⇔ CH3CO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6-1.1+1.8+3.2
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39.1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 40.33
S298 (cal/mol*K) = 6.56
G298 (kcal/mol) = 38.37
! Library reaction: Unclassified CH3CHO+O2=CH3CO+HO2 3.000000e+13 0.000 39.100
236. CH2OCH2 ⇔ CH3 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+1.1+5.2+7.3
Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2=CH3+HCO 3.630000e+13 0.000 57.200
237. CH2OCH2 ⇔ CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+1.4+5.5+7.6
Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2=CH3CHO 7.260000e+13 0.000 57.200
238. CH2OCH2 ⇔ CH4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+0.6+4.7+6.8
Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2=CH4+CO 1.210000e+13 0.000 57.200
239. CH2OCH2 + H ⇔ CH2OCH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.5+6.1+6.4
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+H=CH2OCH+H2 2.000000e+13 0.000 8.300
240. CH2OCH2 + H ⇔ C2H3 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+2.6+3.0+3.2
Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+H=C2H3+H2O 5.000000e+09 0.000 5.000
241. CH2OCH2 + H ⇔ C2H4 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+3.9+4.2+4.4
Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+H=C2H4+OH 9.510000e+10 0.000 5.000
242. CH2OCH2 + O ⇔ CH2OCH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+5.1+5.5+5.7
Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5.25,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+O=CH2OCH+OH 1.910000e+12 0.000 5.250
243. CH2OCH2 + OH ⇔ CH2OCH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.5+6.7+6.9
Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3.61,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+OH=CH2OCH+H2O 1.780000e+13 0.000 3.610
244. CH2OCH2 + CH3 ⇔ CH2OCH + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.4+4.3+4.7
Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11.83,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH2+CH3=CH2OCH+CH4 1.070000e+12 0.000 11.830
245. CH2OCH ⇔ CH3 + CO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.6+7.0+7.7+8.0
log10(k(10 bar)/[mole,m,s]) +5.6+8.0+8.7+9.0
ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12,'kcal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH+M=CH3+CO+M 3.160e+14 0.000 12.000
246. CH2OCH ⇔ CH2CHO Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.1+4.8+4.6+4.5
log10(k(10 bar)/[mole,m,s]) +6.1+5.8+5.6+5.5
ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH+M=CH2CHO+M 5.000e+09 0.000 0.000
247. CH2OCH ⇔ CH2CO + H Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+6.8+7.2+7.4
log10(k(10 bar)/[mole,m,s]) +6.4+7.8+8.2+8.4
ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2OCH+M=CH2CO+H+M 3.000e+13 0.000 8.000
255. C2H4 + HCO ⇔ C2H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.3+6.2+6.7
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = 0.27
G298 (kcal/mol) = -20.72
! Library reaction: Unclassified C2H4+HCO=C2H5+CO 1.000000e+07 2.000 8.000
256. C2H4 + CH ⇔ H + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -57.58
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -54.43
! Library reaction: Unclassified C2H4+CH=H+aC3H4 3.000000e+13 0.000 0.000
257. C2H4 + CH ⇔ H + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -56.09
! Library reaction: Unclassified C2H4+CH=H+pC3H4 3.000000e+13 0.000 0.000
258. C2H4 + CH2 ⇔ H + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.0+6.4+6.6
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+CH2=H+aC3H5 2.000000e+13 0.000 6.000
259. C2H4 + CH2* ⇔ CH4 + H2CC Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -33.99
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -33.91
! Library reaction: Unclassified C2H4+CH2*=CH4+H2CC 5.000000e+13 0.000 0.000
260. C2H4 + CH2* ⇔ H + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+CH2*=H+aC3H5 5.000000e+13 0.000 0.000
263. C2H + C2H4 ⇔ C4H4 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C2H4=C4H4+H 1.200000e+13 0.000 0.000
265. C2H3 + C2H4 ⇔ C4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.4+3.9+3.4
Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14.22,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H4=C4H7 7.930000e+38 -8.470 14.220
266. C2H4 + HO2 ⇔ CH2OCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+2.7+4.0+4.6
Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17.1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+HO2=CH2OCH2+OH 2.820000e+12 0.000 17.100
270. C2H5 + O ⇔ CH3CHO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.53
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -73.43
! Library reaction: Unclassified C2H5+O=CH3CHO+H 8.020000e+13 0.000 0.000
274. C2H5 + HO2 ⇔ CH2O + CH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.23
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = -21.79
! Library reaction: Unclassified C2H5+HO2=CH2O+CH3+OH 2.400000e+13 0.000 0.000
276. C2H5 + CH3 ⇔ C3H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.3+7.1+6.4+5.4
log10(k(10 bar)/[mole,m,s]) +7.3+7.2+6.8+6.1
Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1430,'K'), T2=(5330,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5+CH3(+M)=C3H8(+M) 4.900e+14 -0.500 0.000 LOW/ 6.800e+61 -13.420 6.000 / TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
277. C2H3 + C2H5 ⇔ C4H81 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+7.0+6.2+5.0
log10(k(10 bar)/[mole,m,s]) +7.2+7.1+6.8+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8.985,'kcal/mol'), T0=(1,'K')), alpha=0.198, T3=(2280,'K'), T1=(60000,'K'), T2=(5720,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H5(+M)=C4H81(+M) 1.500e+13 0.000 0.000 LOW/ 1.550e+56 -11.790 8.985 / TROE/ 1.980e-01 2.28e+03 6e+04 5.72e+03 /
278. C2H3 + C2H5 ⇔ CH3 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.6+7.1+7.2
Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19.747,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H5=CH3+aC3H5 3.900000e+32 -5.220 19.747
286. C3H3 + O ⇔ C2H + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -32.87
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -33.90
! Library reaction: Unclassified C3H3+O=C2H+CH2O 2.000000e+13 0.000 0.000
287. C3H3 + O2 ⇔ CH2CO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+3.9+4.1+4.2
Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2.868,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.51
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -84.82
! Library reaction: Unclassified C3H3+O2=CH2CO+HCO 3.000000e+10 0.000 2.868
288. C3H3 + HO2 ⇔ C2H3 + CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.50
S298 (cal/mol*K) = 30.95
G298 (kcal/mol) = -40.72
! Library reaction: Unclassified C3H3+HO2=C2H3+CO+OH 8.000000e+11 0.000 0.000
293. C3H3 + HCCO ⇔ C4H4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+HCCO=C4H4+CO 2.500000e+13 0.000 0.000
294. C3H3 + CH ⇔ H + iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+CH=H+iC4H3 5.000000e+13 0.000 0.000
295. C3H3 + CH2 ⇔ C4H4 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+CH2=C4H4+H 5.000000e+13 0.000 0.000
296. C3H3 + CH3 ⇔ C4H612 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.1+5.8+5.2
log10(k(10 bar)/[mole,m,s]) +6.2+6.2+6.1+5.7
Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9.77,'kcal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340,'K'), T1=(60000,'K'), T2=(9770,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+CH3(+M)=C4H612(+M) 1.500e+12 0.000 0.000 LOW/ 2.600e+57 -11.940 9.770 / TROE/ 1.750e-01 1.34e+03 6e+04 9.77e+03 /
297. C2H2 + C3H3 ⇔ C5H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+3.2+4.0+4.0
Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42.025,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C3H3=C5H5 6.870000e+55 -12.500 42.025
298. C3H3 + C3H3 → C6H5 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C3H3=>C6H5+H 5.000000e+12 0.000 0.000
299. C3H3 + C3H3 → C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C3H3=>C6H6 2.000000e+12 0.000 0.000
300. C3H3 + C4H4 ⇔ C6H5CH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+4.7+4.6+4.5
Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4.611,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C4H4=C6H5CH2 6.530000e+05 1.280 -4.611
301. C3H3 + C4H6 ⇔ C6H5CH3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+4.7+4.6+4.5
Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4.611,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C4H6=C6H5CH3+H 6.530000e+05 1.280 -4.611
306. O + aC3H4 ⇔ C2H4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.5+6.9+7.1
Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.05
S298 (cal/mol*K) = 2.99
G298 (kcal/mol) = -119.94
! Library reaction: Unclassified O+aC3H4=C2H4+CO 2.000000e+07 1.800 1.000
309. CH3 + aC3H4 ⇔ iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.7+4.2+4.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+aC3H4=iC4H7 2.000000e+11 0.000 7.500
311. pC3H4 ⇔ cC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-0.8+2.5+3.8
Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69.25,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified pC3H4=cC3H4 1.200000e+44 -9.920 69.250
312. pC3H4 ⇔ aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.7-1.0+3.2+4.8
Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91.117,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66
! Library reaction: Unclassified pC3H4=aC3H4 5.150000e+60 -13.930 91.117
319. O + pC3H4 ⇔ CH3 + HCCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.4+6.5+6.6
Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2.25,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+pC3H4=CH3+HCCO 7.300000e+12 0.000 2.250
320. O + pC3H4 ⇔ C2H4 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.5+6.7+6.8
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2.25,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -117.74
S298 (cal/mol*K) = 1.82
G298 (kcal/mol) = -118.29
! Library reaction: Unclassified O+pC3H4=C2H4+CO 1.000000e+13 0.000 2.250
324. cC3H4 ⇔ aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+3.3+5.3+6.0
Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49.594,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified cC3H4=aC3H4 4.890000e+41 -9.170 49.594
325. H + aC3H5 ⇔ C3H6 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.3+8.3+8.1+7.5
log10(k(10 bar)/[mole,m,s]) +8.3+8.3+8.2+7.9
Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5.968,'kcal/mol'), T0=(1,'K')), alpha=0.02, T3=(1100,'K'), T1=(1100,'K'), T2=(6860,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+aC3H5(+M)=C3H6(+M) 2.000e+14 0.000 0.000 LOW/ 1.330e+60 -12.000 5.968 / TROE/ 2.000e-02 1.1e+03 1.1e+03 6.86e+03 /
327. O + aC3H5 ⇔ C2H3CHO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+aC3H5=C2H3CHO+H 6.000000e+13 0.000 0.000
328. OH + aC3H5 ⇔ C2H3CHO + H + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+4.6+5.8+6.3
Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30.126,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+aC3H5=C2H3CHO+H+H 4.200000e+32 -5.160 30.126
331. O2 + aC3H5 ⇔ CH2O + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+1.6+2.9+3.5
Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20.128,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+aC3H5=CH2O+CH3CO 1.190000e+15 -1.010 20.128
332. O2 + aC3H5 ⇔ C2H3CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.0+2.6+3.4
Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22.859,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+aC3H5=C2H3CHO+OH 1.820000e+13 -0.410 22.859
333. HO2 + aC3H5 ⇔ C3H6 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+aC3H5=C3H6+O2 2.660000e+12 0.000 0.000
334. HO2 + aC3H5 ⇔ C2H3 + CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+aC3H5=C2H3+CH2O+OH 6.600000e+12 0.000 0.000
335. HCO + aC3H5 ⇔ C3H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+aC3H5=C3H6+CO 6.000000e+13 0.000 0.000
336. CH3 + aC3H5 ⇔ C4H81 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.3+7.1+6.7+6.0
log10(k(10 bar)/[mole,m,s]) +7.3+7.1+6.9+6.5
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.262,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6.25,'kcal/mol'), T0=(1,'K')), alpha=0.104, T3=(1610,'K'), T1=(60000,'K'), T2=(6120,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+aC3H5(+M)=C4H81(+M) 1.000e+14 -0.320 -0.262 LOW/ 3.910e+60 -12.810 6.250 / TROE/ 1.040e-01 1.61e+03 6e+04 6.12e+03 /
340. C2H2 + aC3H5 ⇔ lC5H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+3.4+3.2+2.9
Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12.824,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+aC3H5=lC5H7 8.380000e+30 -6.242 12.824
344. CH3CCH2 + OH ⇔ CH2CO + CH3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CCH2+OH=CH2CO+CH3+H 5.000000e+12 0.000 0.000
345. CH3CCH2 + O2 ⇔ CH2O + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CCH2+O2=CH2O+CH3CO 1.000000e+11 0.000 0.000
346. CH3CCH2 + HO2 ⇔ CH2CO + CH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CCH2+HO2=CH2CO+CH3+OH 2.000000e+13 0.000 0.000
347. CH3CCH2 + HCO ⇔ C3H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CCH2+HCO=C3H6+CO 9.000000e+13 0.000 0.000
349. CH3 + CH3CCH2 ⇔ iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3CCH2=iC4H8 2.000000e+13 0.000 0.000
351. CH3CHCH + O ⇔ C2H4 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+O=C2H4+HCO 6.000000e+13 0.000 0.000
352. CH3CHCH + OH ⇔ C2H4 + H + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+OH=C2H4+H+HCO 5.000000e+12 0.000 0.000
353. CH3CHCH + O2 ⇔ CH3CHO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+O2=CH3CHO+HCO 1.000000e+11 0.000 0.000
354. CH3CHCH + HO2 ⇔ C2H4 + HCO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+HO2=C2H4+HCO+OH 2.000000e+13 0.000 0.000
355. CH3CHCH + HCO ⇔ C3H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCH+HCO=C3H6+CO 9.000000e+13 0.000 0.000
357. C3H6 + H ⇔ nC3H7 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+5.8+5.2+4.5
log10(k(10 bar)/[mole,m,s]) +5.7+6.2+5.8+5.3
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3.261,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H(+M)=nC3H7(+M) 1.330e+13 0.000 3.261 LOW/ 6.260e+38 -6.660 7.000 / TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
358. C3H6 + H ⇔ iC3H7 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.5+5.9+5.2
log10(k(10 bar)/[mole,m,s]) +6.4+6.7+6.4+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1.56,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4.722,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645,'K'), T2=(6840,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H(+M)=iC3H7(+M) 1.330e+13 0.000 1.560 LOW/ 8.700e+42 -7.500 4.722 / TROE/ 1.000e+00 1e+03 645 6.84e+03 /
359. C3H6 + H ⇔ C2H4 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.3+6.7+6.8
Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H=C2H4+CH3 8.000000e+21 -2.390 11.180
360. C3H6 + H ⇔ H2 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.8+7.2
Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H=H2+aC3H5 1.730000e+05 2.500 2.490
361. C3H6 + H ⇔ CH3CCH2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+5.0+6.1+6.8
Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9.79,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H=CH3CCH2+H2 4.000000e+05 2.500 9.790
362. C3H6 + H ⇔ CH3CHCH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+6.1+6.8
Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12.283,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+H=CH3CHCH+H2 8.040000e+05 2.500 12.283
363. C3H6 + O ⇔ CH2CO + CH3 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=CH2CO+CH3+H 8.000000e+07 1.650 0.327
364. C3H6 + O ⇔ C2H3CHO + H + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.0
Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=C2H3CHO+H+H 4.000000e+07 1.650 0.327
365. C3H6 + O ⇔ C2H5 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+6.9+7.1
Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-0.972,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=C2H5+HCO 3.500000e+07 1.650 -0.972
366. C3H6 + O ⇔ OH + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.6+6.9
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5.88,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=OH+aC3H5 1.800000e+11 0.700 5.880
367. C3H6 + O ⇔ CH3CCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.2+5.9+6.3
Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7.63,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=CH3CCH2+OH 6.000000e+10 0.700 7.630
368. C3H6 + O ⇔ CH3CHCH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.2+6.0+6.4
Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8.96,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+O=CH3CHCH+OH 1.210000e+11 0.700 8.960
369. C3H6 + OH ⇔ H2O + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.1
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.298,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+OH=H2O+aC3H5 3.100000e+06 2.000 -0.298
370. C3H6 + OH ⇔ CH3CCH2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.2+6.5
Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1.45,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+OH=CH3CCH2+H2O 1.100000e+06 2.000 1.450
371. C3H6 + OH ⇔ CH3CHCH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.7+6.3+6.6
Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2.778,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+OH=CH3CHCH+H2O 2.140000e+06 2.000 2.778
372. C3H6 + HO2 ⇔ H2O2 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.2+5.0
Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13.91,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+HO2=H2O2+aC3H5 9.600000e+03 2.600 13.910
373. C3H6 + CH3 ⇔ CH4 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.6+5.3
Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5.675,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3=CH4+aC3H5 2.200000e+00 3.500 5.675
374. C3H6 + CH3 ⇔ CH3CCH2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+1.9+3.3+4.2
Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11.66,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3=CH3CCH2+CH4 8.400000e-01 3.500 11.660
375. C3H6 + CH3 ⇔ CH3CHCH + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+1.8+3.4+4.3
Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12.848,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3=CH3CHCH+CH4 1.350000e+00 3.500 12.848
376. C2H3 + C3H6 ⇔ C4H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.8+5.1+5.3
Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C3H6=C4H6+CH3 7.230000e+11 0.000 5.000
377. C3H6 + HO2 ⇔ CH3CHOCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.0+4.5
Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+HO2=CH3CHOCH2+OH 1.090000e+12 0.000 14.200
378. C2H3CHO + H ⇔ C2H4 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.1+5.6+5.9
Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5.82,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+H=C2H4+HCO 1.080000e+11 0.454 5.820
379. C2H3CHO + O ⇔ C2H3 + CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.7+7.0+7.1
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3.54,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+O=C2H3+CO+OH 3.000000e+13 0.000 3.540
380. C2H3CHO + O ⇔ CH2CO + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+7.0+7.2
Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(0.22,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+O=CH2CO+CH2O 1.900000e+07 1.800 0.220
381. C2H3CHO + OH ⇔ C2H3 + CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.5
Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-0.447,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+OH=C2H3+CO+H2O 3.430000e+09 1.180 -0.447
382. C2H3CHO + CH3 ⇔ CH2CHCO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.9+5.7+6.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHO+CH3=CH2CHCO+CH4 2.000000e+13 0.000 11.000
383. C2H3 + C2H3CHO ⇔ C4H6 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.9+5.6+5.8
Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14.72,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C2H3CHO=C4H6+HCO 2.800000e+21 -2.440 14.720
384. CH2CHCO ⇔ C2H3 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+8.1+10.1+11.0
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 27.92
S298 (cal/mol*K) = 38.72
G298 (kcal/mol) = 16.38
! Library reaction: Unclassified CH2CHCO=C2H3+CO 1.000000e+14 0.000 27.000
385. CH2CHCO + H ⇔ C2H3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHCO+H=C2H3CHO 1.000000e+14 0.000 0.000
386. CH3CHOCH2 ⇔ CH3CH2CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+1.5+5.7+7.9
Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=CH3CH2CHO 1.840000e+14 0.000 58.500
387. CH3CHOCH2 ⇔ C2H5 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+0.6+4.9+7.0
Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=C2H5+HCO 2.450000e+13 0.000 58.500
388. CH3CHOCH2 ⇔ CH2CHO + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+0.5+4.8+7.0
Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=CH2CHO+CH3 2.450000e+13 0.000 58.800
389. CH3CHOCH2 ⇔ CH3COCH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+0.9+5.3+7.5
Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=CH3COCH3 1.010000e+14 0.000 59.900
390. CH3CHOCH2 ⇔ CH3 + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5+0.6+4.9+7.1
Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOCH2=CH3+CH3CO 4.540000e+13 0.000 59.900
391. H + iC3H7 ⇔ C3H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.2+6.4+5.4
log10(k(10 bar)/[mole,m,s]) +7.4+7.3+6.9+6.1
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11.264,'kcal/mol'), T0=(1,'K')), alpha=0.649, T3=(1210,'K'), T1=(1210,'K'), T2=(13400,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC3H7(+M)=C3H8(+M) 2.400e+13 0.000 0.000 LOW/ 1.700e+58 -12.080 11.264 / TROE/ 6.490e-01 1.21e+03 1.21e+03 1.34e+04 /
392. H + iC3H7 ⇔ C2H5 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.8+7.3+7.4
Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15.916,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC3H7=C2H5+CH3 1.400000e+28 -3.940 15.916
393. H + iC3H7 ⇔ C3H6 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC3H7=C3H6+H2 3.200000e+12 0.000 0.000
394. O + iC3H7 ⇔ CH3 + CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC3H7=CH3+CH3CHO 9.600000e+13 0.000 0.000
395. OH + iC3H7 ⇔ C3H6 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC3H7=C3H6+H2O 2.400000e+13 0.000 0.000
396. O2 + iC3H7 ⇔ C3H6 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC3H7=C3H6+HO2 1.300000e+11 0.000 0.000
397. HO2 + iC3H7 ⇔ CH3 + CH3CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC3H7=CH3+CH3CHO+OH 2.400000e+13 0.000 0.000
398. HCO + iC3H7 ⇔ C3H8 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+iC3H7=C3H8+CO 1.200000e+14 0.000 0.000
399. CH3 + iC3H7 ⇔ C3H6 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.3+6.2+6.1
Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC3H7=C3H6+CH4 2.200000e+14 -0.680 0.000
400. H + nC3H7 ⇔ C3H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+7.2+6.4+5.5
log10(k(10 bar)/[mole,m,s]) +7.6+7.5+6.9+6.2
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5.834,'kcal/mol'), T0=(1,'K')), alpha=0.498, T3=(1310,'K'), T1=(1310,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC3H7(+M)=C3H8(+M) 3.600e+13 0.000 0.000 LOW/ 3.010e+48 -9.320 5.834 / TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
401. H + nC3H7 ⇔ C2H5 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+7.1+7.5+7.6
Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12.505,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC3H7=C2H5+CH3 3.700000e+24 -2.920 12.505
402. H + nC3H7 ⇔ C3H6 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC3H7=C3H6+H2 1.800000e+12 0.000 0.000
403. O + nC3H7 ⇔ C2H5 + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+nC3H7=C2H5+CH2O 9.600000e+13 0.000 0.000
404. OH + nC3H7 ⇔ C3H6 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+nC3H7=C3H6+H2O 2.400000e+13 0.000 0.000
405. O2 + nC3H7 ⇔ C3H6 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+nC3H7=C3H6+HO2 9.000000e+10 0.000 0.000
406. HO2 + nC3H7 ⇔ C2H5 + CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+nC3H7=C2H5+CH2O+OH 2.400000e+13 0.000 0.000
407. HCO + nC3H7 ⇔ C3H8 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+nC3H7=C3H8+CO 6.000000e+13 0.000 0.000
408. CH3 + nC3H7 ⇔ C3H6 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+nC3H7=C3H6+CH4 1.100000e+13 0.000 0.000
409. C3H8 + H ⇔ H2 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.3+7.2+7.8
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6.756,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+H=H2+nC3H7 1.300000e+06 2.540 6.756
410. C3H8 + H ⇔ H2 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.3+7.1+7.5
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4.471,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+H=H2+iC3H7 1.300000e+06 2.400 4.471
411. C3H8 + O ⇔ OH + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.5+7.2+7.7
Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3.716,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+O=OH+nC3H7 1.900000e+05 2.680 3.716
412. C3H8 + O ⇔ OH + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.3+7.0+7.4
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2.106,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+O=OH+iC3H7 4.760000e+04 2.710 2.106
413. C3H8 + OH ⇔ H2O + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.0+5.5+5.9
Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(0.527,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+OH=H2O+nC3H7 1.400000e+03 2.660 0.527
414. C3H8 + OH ⇔ H2O + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.5+6.0+6.3
Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(0.393,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+OH=H2O+iC3H7 2.700000e+04 2.390 0.393
415. C3H8 + O2 ⇔ HO2 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-3.5+0.2+2.0
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50.93,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+O2=HO2+nC3H7 4.000000e+13 0.000 50.930
416. C3H8 + O2 ⇔ HO2 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2-2.8+0.7+2.4
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47.59,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+O2=HO2+iC3H7 4.000000e+13 0.000 47.590
417. C3H8 + HO2 ⇔ H2O2 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.7+4.4+5.3
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16.49,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+HO2=H2O2+nC3H7 4.760000e+04 2.550 16.490
418. C3H8 + HO2 ⇔ H2O2 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+2.7+4.2+5.0
Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13.91,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+HO2=H2O2+iC3H7 9.640000e+03 2.600 13.910
419. C3H8 + CH3 ⇔ CH4 + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.5+5.2
Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7.153,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+CH3=CH4+nC3H7 9.030000e-01 3.650 7.153
420. C3H8 + CH3 ⇔ CH4 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+3.4+4.4+5.0
Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5.48,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H8+CH3=CH4+iC3H7 1.510000e+00 3.460 5.480
421. C4H2 + H ⇔ nC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.1+5.6
Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H2+H=nC4H3 1.100000e+42 -8.720 15.300
422. C4H2 + H ⇔ iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.9+6.8+6.6
Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H2+H=iC4H3 1.100000e+30 -4.920 10.800
423. C4H2 + OH ⇔ H + H2C4O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.9+6.9+6.9
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.41,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H2+OH=H+H2C4O 6.600000e+12 0.000 -0.410
424. C2H + C4H2 ⇔ C6H2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C4H2=C6H2+H 9.600000e+13 0.000 0.000
425. C2H + C4H2 ⇔ C6H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.1+6.2+5.5
Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7.1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C4H2=C6H3 4.500000e+37 -7.680 7.100
426. H + H2C4O ⇔ C2H2 + HCCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.0+7.3+7.4
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+H2C4O=C2H2+HCCO 5.000000e+13 0.000 3.000
427. H2C4O + OH ⇔ CH2CO + HCCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.4
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H2C4O+OH=CH2CO+HCCO 1.000000e+07 2.000 2.000
428. nC4H3 ⇔ iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+3.6+5.7+6.5
Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified nC4H3=iC4H3 4.100000e+43 -9.490 53.000
429. H + nC4H3 ⇔ H + iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+7.0+7.5+7.7
Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H3=H+iC4H3 2.500000e+20 -1.670 10.800
430. H + nC4H3 ⇔ C2H2 + H2CC Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.6+7.7+7.7
Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10.014,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H3=C2H2+H2CC 6.300000e+25 -3.340 10.014
431. H + nC4H3 ⇔ C4H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.7+6.8+6.0
Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13.07,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H3=C4H4 2.000000e+47 -10.260 13.070
432. H + nC4H3 ⇔ C4H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H3=C4H2+H2 3.000000e+13 0.000 0.000
433. OH + nC4H3 ⇔ C4H2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+nC4H3=C4H2+H2O 2.000000e+12 0.000 0.000
434. C2H2 + nC4H3 ⇔ H + l-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.4+5.1+5.4
Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+nC4H3=H+l-C6H4 2.500000e+14 -0.560 10.600
435. C2H2 + nC4H3 ⇔ C6H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.8+4.0+2.9
Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+nC4H3=C6H5 9.600000e+70 -17.770 31.300
436. C2H2 + nC4H3 ⇔ H + o-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+4.2+4.7+4.5
Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30.1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+nC4H3=H+o-C6H4 6.900000e+46 -10.010 30.100
437. H + iC4H3 ⇔ C2H2 + H2CC Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+7.4+7.8+7.9
Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10.78,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H3=C2H2+H2CC 2.800000e+23 -2.550 10.780
438. H + iC4H3 ⇔ C4H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.1+6.5
Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12.12,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H3=C4H4 3.400000e+43 -9.010 12.120
439. H + iC4H3 ⇔ C4H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H3=C4H2+H2 6.000000e+13 0.000 0.000
440. OH + iC4H3 ⇔ C4H2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H3=C4H2+H2O 4.000000e+12 0.000 0.000
441. O2 + iC4H3 ⇔ CH2CO + HCCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+5.5+5.2+5.0
Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H3=CH2CO+HCCO 7.860000e+16 -1.800 0.000
442. C4H4 + H ⇔ nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+4.9+4.0
Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+H=nC4H5 1.300000e+51 -11.920 16.500
443. C4H4 + H ⇔ iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+5.3+4.4
Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17.7,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+H=iC4H5 4.900000e+51 -11.920 17.700
444. C4H4 + H ⇔ H2 + nC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+6.1+6.8
Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12.24,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+H=H2+nC4H3 6.650000e+05 2.530 12.240
445. C4H4 + H ⇔ H2 + iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+5.1+6.2+6.9
Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9.24,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+H=H2+iC4H3 3.330000e+05 2.530 9.240
446. C4H4 + OH ⇔ H2O + nC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.7+7.3+7.7
Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3.43,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+OH=H2O+nC4H3 3.100000e+07 2.000 3.430
447. C4H4 + OH ⇔ H2O + iC4H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.1+7.5+7.7
Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(0.43,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+OH=H2O+iC4H3 1.550000e+07 2.000 0.430
448. C4H4 + O ⇔ C3H3 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.5+7.7
Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.86,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H4+O=C3H3+HCO 6.000000e+08 1.450 -0.860
449. C2H + C4H4 ⇔ H + l-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H+C4H4=H+l-C6H4 1.200000e+13 0.000 0.000
450. nC4H5 ⇔ iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+3.6+4.9+5.0
Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59.1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified nC4H5=iC4H5 1.500000e+67 -16.890 59.100
451. H + nC4H5 ⇔ H + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+6.6+7.3+7.5
Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17.423,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H5=H+iC4H5 3.100000e+26 -3.350 17.423
452. H + nC4H5 ⇔ C4H4 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+nC4H5=C4H4+H2 1.500000e+13 0.000 0.000
453. OH + nC4H5 ⇔ C4H4 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+nC4H5=C4H4+H2O 2.000000e+12 0.000 0.000
454. HCO + nC4H5 ⇔ C4H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+nC4H5=C4H6+CO 5.000000e+12 0.000 0.000
455. HO2 + nC4H5 ⇔ C2H3 + CH2CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+nC4H5=C2H3+CH2CO+OH 6.600000e+12 0.000 0.000
456. H2O2 + nC4H5 ⇔ C4H6 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H2O2+nC4H5=C4H6+HO2 1.210000e+10 0.000 -0.596
457. HO2 + nC4H5 ⇔ C4H6 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+nC4H5=C4H6+O2 6.000000e+11 0.000 0.000
458. O2 + nC4H5 ⇔ CH2CHCHCHO + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.4+6.4
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(0.011,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+nC4H5=CH2CHCHCHO+O 3.000000e+11 0.290 0.011
459. O2 + nC4H5 ⇔ C2H3CHO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1.01,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+nC4H5=C2H3CHO+HCO 9.200000e+16 -1.390 1.010
460. C2H2 + nC4H5 ⇔ C6H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.0+5.2+5.2
Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+nC4H5=C6H6+H 1.600000e+16 -1.330 5.400
461. C2H3 + nC4H5 ⇔ C6H6 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.3+4.2+5.0
Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3.611,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+nC4H5=C6H6+H2 1.840000e-13 7.070 -3.611
462. H + iC4H5 ⇔ C4H4 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H5=C4H4+H2 3.000000e+13 0.000 0.000
463. H + iC4H5 ⇔ C3H3 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H5=C3H3+CH3 2.000000e+13 0.000 2.000
464. OH + iC4H5 ⇔ C4H4 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H5=C4H4+H2O 4.000000e+12 0.000 0.000
465. HCO + iC4H5 ⇔ C4H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+iC4H5=C4H6+CO 5.000000e+12 0.000 0.000
466. HO2 + iC4H5 ⇔ C4H6 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H5=C4H6+O2 6.000000e+11 0.000 0.000
467. HO2 + iC4H5 ⇔ C2H3 + CH2CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H5=C2H3+CH2CO+OH 6.600000e+12 0.000 0.000
468. H2O2 + iC4H5 ⇔ C4H6 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+4.2+4.2+4.1
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H2O2+iC4H5=C4H6+HO2 1.210000e+10 0.000 -0.596
469. O2 + iC4H5 ⇔ CH2CHO + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+3.8+4.0+4.1
Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H5=CH2CHO+CH2CO 2.160000e+10 0.000 2.500
470. C4H5-2 ⇔ iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+3.6+4.9+5.0
Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59.1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H5-2=iC4H5 1.500000e+67 -16.890 59.100
471. H + iC4H5 ⇔ C4H5-2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+6.6+7.3+7.5
Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17.423,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H5=C4H5-2+H 3.100000e+26 -3.350 17.423
472. C4H5-2 + HO2 ⇔ C2H2 + CH3CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.9+5.9
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H5-2+HO2=C2H2+CH3CO+OH 8.000000e+11 0.000 0.000
473. C4H5-2 + O2 ⇔ CH2CO + CH3CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+3.8+4.0+4.1
Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H5-2+O2=CH2CO+CH3CO 2.160000e+10 0.000 2.500
474. C2H2 + C4H5-2 ⇔ C6H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+3.2+5.1+6.0
Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C4H5-2=C6H6+H 5.000000e+14 0.000 25.000
475. C2H4 + C4H5-2 ⇔ C5H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+3.2+5.1+6.0
Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+C4H5-2=C5H6+CH3 5.000000e+14 0.000 25.000
476. C4H6 ⇔ H + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.3-6.6+0.5+3.8
Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112.353,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6=H+iC4H5 5.700000e+36 -6.270 112.353
477. C4H6 ⇔ H + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-8.1-0.7+2.8
Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123.608,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6=H+nC4H5 5.300000e+44 -8.620 123.608
478. C4H6 ⇔ C4H4 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-5.3+1.6+5.0
Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94.7,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6=C4H4+H2 2.500000e+15 0.000 94.700
479. C4H6 + H ⇔ H2 + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+5.0+6.4+7.1
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12.24,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+H=H2+nC4H5 1.330000e+06 2.530 12.240
480. C4H6 + H ⇔ H2 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.4+6.5+7.2
Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9.24,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+H=H2+iC4H5 6.650000e+05 2.530 9.240
481. C4H6 + H ⇔ C2H3 + C2H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+6.4+7.2+7.5
Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21.647,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+H=C2H3+C2H4 1.460000e+30 -4.340 21.647
482. C4H6 + H ⇔ CH3 + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.8+5.3+5.5
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+H=CH3+pC3H4 2.000000e+12 0.000 7.000
483. C4H6 + H ⇔ CH3 + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+4.8+5.3+5.5
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+H=CH3+aC3H4 2.000000e+12 0.000 7.000
484. C4H6 + O ⇔ OH + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.8+6.4+6.7
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3.74,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+O=OH+nC4H5 7.500000e+06 1.900 3.740
485. C4H6 + O ⇔ OH + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.8+6.4+6.7
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3.74,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+O=OH+iC4H5 7.500000e+06 1.900 3.740
486. C4H6 + O ⇔ CH3CHCHCO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.9+7.1
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.86,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+O=CH3CHCHCO+H 1.500000e+08 1.450 -0.860
487. C4H6 + O ⇔ CH2CHCHCHO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.4+7.5
Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.86,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+O=CH2CHCHCHO+H 4.500000e+08 1.450 -0.860
488. C4H6 + OH ⇔ H2O + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.0+6.6+7.0
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3.43,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+OH=H2O+nC4H5 6.200000e+06 2.000 3.430
489. C4H6 + OH ⇔ H2O + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.4+6.8+7.0
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(0.43,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+OH=H2O+iC4H5 3.100000e+06 2.000 0.430
490. C4H6 + HO2 ⇔ C4H6O25 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+3.0+4.0+4.5
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+HO2=C4H6O25+OH 1.200000e+12 0.000 14.000
491. C4H6 + HO2 ⇔ C2H3CHOCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.6+4.6+5.2
Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+HO2=C2H3CHOCH2+OH 4.800000e+12 0.000 14.000
492. C4H6 + CH3 ⇔ CH4 + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+3.3+5.0+5.8
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+CH3=CH4+nC4H5 2.000000e+14 0.000 22.800
493. C4H6 + CH3 ⇔ CH4 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+3.7+5.1+5.8
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+CH3=CH4+iC4H5 1.000000e+14 0.000 19.800
494. C2H3 + C4H6 ⇔ C2H4 + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+2.7+4.4+5.2
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C4H6=C2H4+nC4H5 5.000000e+13 0.000 22.800
495. C2H3 + C4H6 ⇔ C2H4 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+3.1+4.5+5.2
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C4H6=C2H4+iC4H5 2.500000e+13 0.000 19.800
496. C3H3 + C4H6 ⇔ aC3H4 + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+2.1+3.7+4.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C4H6=aC3H4+nC4H5 1.000000e+13 0.000 22.500
497. C3H3 + C4H6 ⇔ aC3H4 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+2.4+3.9+4.6
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H3+C4H6=aC3H4+iC4H5 5.000000e+12 0.000 19.500
498. C4H6 + aC3H5 ⇔ C3H6 + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+2.1+3.7+4.5
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+aC3H5=C3H6+nC4H5 1.000000e+13 0.000 22.500
499. C4H6 + aC3H5 ⇔ C3H6 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+2.4+3.9+4.6
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6+aC3H5=C3H6+iC4H5 5.000000e+12 0.000 19.500
500. C2H3 + C4H6 ⇔ C6H6 + H + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.0+5.3+5.4
Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3.24,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C4H6=C6H6+H+H2 5.620000e+11 0.000 3.240
501. C4H612 ⇔ H + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.9-4.6+2.1+5.5
Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612=H+iC4H5 4.200000e+15 0.000 92.600
502. C4H612 + H ⇔ C4H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+H=C4H6+H 2.000000e+13 0.000 4.000
503. C4H612 + H ⇔ H2 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.8+7.2
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+H=H2+iC4H5 1.700000e+05 2.500 2.490
504. C4H612 + H ⇔ CH3 + aC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+H=CH3+aC3H4 2.000000e+13 0.000 2.000
505. C4H612 + H ⇔ CH3 + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+H=CH3+pC3H4 2.000000e+13 0.000 2.000
506. C4H612 + CH3 ⇔ CH4 + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.8+5.1+5.8
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+CH3=CH4+iC4H5 7.000000e+13 0.000 18.500
507. C4H612 + O ⇔ C2H4 + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.0+7.3+7.5
Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+O=C2H4+CH2CO 1.200000e+08 1.650 0.327
508. C4H612 + O ⇔ OH + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.6+6.9
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5.88,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+O=OH+iC4H5 1.800000e+11 0.700 5.880
509. C4H612 + OH ⇔ H2O + iC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.1
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.298,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612+OH=H2O+iC4H5 3.100000e+06 2.000 -0.298
510. C4H612 ⇔ C4H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-0.7+4.0+6.4
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H612=C4H6 3.000000e+13 0.000 65.000
511. C4H6-2 ⇔ C4H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9-0.7+4.0+6.4
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2=C4H6 3.000000e+13 0.000 65.000
512. C4H6-2 ⇔ C4H612 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-1.2+3.7+6.2
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2=C4H612 3.000000e+13 0.000 67.000
513. C4H6-2 + H ⇔ C4H612 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.4+6.7+6.9
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2+H=C4H612+H 2.000000e+13 0.000 4.000
514. C4H6-2 + H ⇔ C4H5-2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.5+7.1+7.5
Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2+H=C4H5-2+H2 3.400000e+05 2.500 2.490
515. C4H6-2 + H ⇔ CH3 + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.7+7.2+7.6
Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2+H=CH3+pC3H4 2.600000e+05 2.500 1.000
516. C4H6-2 ⇔ C4H5-2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-3.4+3.0+6.2
Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2=C4H5-2+H 5.000000e+15 0.000 87.300
517. C4H6-2 + CH3 ⇔ C4H5-2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+4.1+5.5+6.1
Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6-2+CH3=C4H5-2+CH4 1.400000e+14 0.000 18.500
518. C2H3CHOCH2 ⇔ C4H6O23 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+3.2+6.9+8.8
Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3CHOCH2=C4H6O23 2.000000e+14 0.000 50.600
519. C4H6O23 ⇔ CH3CHCHCHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.3+2.5+6.1+7.9
Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6O23=CH3CHCHCHO 1.950000e+13 0.000 49.400
520. C4H6O23 ⇔ C2H4 + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.5+0.6+5.7+8.2
Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.99
S298 (cal/mol*K) = 42.29
G298 (kcal/mol) = 5.39
! Library reaction: Unclassified C4H6O23=C2H4+CH2CO 5.750000e+15 0.000 69.300
521. C4H6O23 ⇔ C2H2 + CH2OCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-0.6+5.0+7.7
Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H6O23=C2H2+CH2OCH2 1.000000e+16 0.000 75.800
522. C4H6O25 ⇔ C4H4O + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+2.1+5.7+7.4
Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.71
S298 (cal/mol*K) = 27.17
G298 (kcal/mol) = 9.61
! Library reaction: Unclassified C4H6O25=C4H4O+H2 5.300000e+12 0.000 48.500
523. C4H4O ⇔ CO + pC3H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.6-1.7+4.0+6.8
Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 26.19
S298 (cal/mol*K) = 42.71
G298 (kcal/mol) = 13.46
! Library reaction: Unclassified C4H4O=CO+pC3H4 1.780000e+15 0.000 77.500
524. C4H4O ⇔ C2H2 + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.2-2.2+3.4+6.2
Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 50.98
S298 (cal/mol*K) = 41.95
G298 (kcal/mol) = 38.48
! Library reaction: Unclassified C4H4O=C2H2+CH2CO 5.010000e+14 0.000 77.500
525. CH3CHCHCHO ⇔ C3H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6-0.5+4.5+7.1
Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO=C3H6+CO 3.900000e+14 0.000 69.000
526. CH3CHCHCHO + H ⇔ CH2CHCHCHO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.2+6.8+7.2
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO+H=CH2CHCHCHO+H2 1.700000e+05 2.500 2.490
527. CH3CHCHCHO + H ⇔ CH3CHCHCO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.0+6.6+7.0
Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO+H=CH3CHCHCO+H2 1.000000e+05 2.500 2.490
528. CH3CHCHCHO + H ⇔ C2H3CHO + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.0+6.4+6.5
Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO+H=C2H3CHO+CH3 4.000000e+21 -2.390 11.180
529. CH3CHCHCHO + H ⇔ C3H6 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.0+6.4+6.5
Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCHO+H=C3H6+HCO 4.000000e+21 -2.390 11.180
530. CH3 + CH3CHCHCHO ⇔ CH2CHCHCHO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.6+4.6+5.3
Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5.675,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3CHCHCHO=CH2CHCHCHO+CH4 2.100000e+00 3.500 5.675
531. CH3 + CH3CHCHCHO ⇔ CH3CHCHCO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.3+5.0
Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5.675,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+CH3CHCHCHO=CH3CHCHCO+CH4 1.100000e+00 3.500 5.675
532. C2H3 + CH3CHCHCHO ⇔ C2H4 + CH2CHCHCHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.8+4.8+5.4
Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4.682,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3CHCHCHO=C2H4+CH2CHCHCHO 2.210000e+00 3.500 4.682
533. C2H3 + CH3CHCHCHO ⇔ C2H4 + CH3CHCHCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.5+4.5+5.1
Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4.682,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+CH3CHCHCHO=C2H4+CH3CHCHCO 1.110000e+00 3.500 4.682
534. CH3CHCHCO ⇔ CH3CHCH + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+7.4+9.6+10.7
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCO=CH3CHCH+CO 1.000000e+14 0.000 30.000
535. CH3CHCHCO + H ⇔ CH3CHCHCHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHCHCO+H=CH3CHCHCHO 1.000000e+14 0.000 0.000
536. CH2CHCHCHO ⇔ CO + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.5+10.4+11.3
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHCHCHO=CO+aC3H5 1.000000e+14 0.000 25.000
537. CH2CHCHCHO + H ⇔ CH3CHCHCHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH2CHCHCHO+H=CH3CHCHCHO 1.000000e+14 0.000 0.000
538. C4H7 ⇔ C4H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+5.1+6.8+7.1
Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7=C4H6+H 2.480000e+53 -12.300 52.000
539. C4H7 + H ⇔ C4H81 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+7.2+6.4+5.5
log10(k(10 bar)/[mole,m,s]) +7.6+7.5+6.9+6.2
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5.834,'kcal/mol'), T0=(1,'K')), alpha=0.498, T3=(1310,'K'), T1=(1310,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+H(+M)=C4H81(+M) 3.600e+13 0.000 0.000 LOW/ 3.010e+48 -9.320 5.834 / TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
540. C4H7 + H ⇔ CH3 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.9+7.3+7.5
Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+H=CH3+aC3H5 2.000000e+21 -2.000 11.000
541. C4H7 + H ⇔ C4H6 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+H=C4H6+H2 1.800000e+12 0.000 0.000
542. C4H7 + O2 ⇔ C4H6 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+O2=C4H6+HO2 1.000000e+11 0.000 0.000
543. C4H7 + HO2 ⇔ CH2O + OH + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+HO2=CH2O+OH+aC3H5 2.400000e+13 0.000 0.000
544. C4H7 + HCO ⇔ C4H81 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+HCO=C4H81+CO 6.000000e+13 0.000 0.000
545. C4H7 + CH3 ⇔ C4H6 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H7+CH3=C4H6+CH4 1.100000e+13 0.000 0.000
546. H + iC4H7 ⇔ iC4H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.3+8.3+8.1+7.5
log10(k(10 bar)/[mole,m,s]) +8.3+8.3+8.2+7.9
Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5.968,'kcal/mol'), T0=(1,'K')), alpha=0.02, T3=(1100,'K'), T1=(1100,'K'), T2=(6860,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H7(+M)=iC4H8(+M) 2.000e+14 0.000 0.000 LOW/ 1.330e+60 -12.000 5.968 / TROE/ 2.000e-02 1.1e+03 1.1e+03 6.86e+03 /
547. H + iC4H7 ⇔ CH3 + CH3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.6+7.9+8.2
Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37.89,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H7=CH3+CH3CCH2 2.600000e+45 -8.190 37.890
548. O + iC4H7 ⇔ CH2O + CH3CCH2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H7=CH2O+CH3CCH2 9.000000e+13 0.000 0.000
549. HO2 + iC4H7 ⇔ CH2O + CH3CCH2 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H7=CH2O+CH3CCH2+OH 4.000000e+12 0.000 0.000
550. C4H81 + H ⇔ pC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+5.8+5.2+4.5
log10(k(10 bar)/[mole,m,s]) +5.7+6.2+5.8+5.3
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3.261,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H(+M)=pC4H9(+M) 1.330e+13 0.000 3.261 LOW/ 6.260e+38 -6.660 7.000 / TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
551. C4H81 + H ⇔ sC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.5+5.9+5.2
log10(k(10 bar)/[mole,m,s]) +6.4+6.7+6.4+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1.56,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4.722,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645,'K'), T2=(6840,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H(+M)=sC4H9(+M) 1.330e+13 0.000 1.560 LOW/ 8.700e+42 -7.500 4.722 / TROE/ 1.000e+00 1e+03 645 6.84e+03 /
552. C4H81 + H ⇔ C2H4 + C2H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.6+7.0+7.1
Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H=C2H4+C2H5 1.600000e+22 -2.390 11.180
553. C4H81 + H ⇔ C3H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.9+7.3+7.4
Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H=C3H6+CH3 3.200000e+22 -2.390 11.180
554. C4H81 + H ⇔ C4H7 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+6.0+6.9+7.5
Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6.756,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+H=C4H7+H2 6.500000e+05 2.540 6.756
555. C4H81 + O ⇔ HCO + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.0+7.2+7.3
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.402,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+O=HCO+nC3H7 3.300000e+08 1.450 -0.402
556. C4H81 + O ⇔ C4H7 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5.76,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4.47,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+O=C4H7+OH 1.500000e+13 0.000 5.760 DUPLICATE ! Library reaction: Unclassified C4H81+O=C4H7+OH 2.600000e+13 0.000 4.470 DUPLICATE
558. C4H81 + OH ⇔ C4H7 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.7+5.2+5.6
Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(0.527,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+OH=C4H7+H2O 7.000000e+02 2.660 0.527
559. C4H81 + O2 ⇔ C4H7 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0-3.8-0.1+1.7
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50.93,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+O2=C4H7+HO2 2.000000e+13 0.000 50.930
560. C4H81 + HO2 ⇔ C4H7 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+2.9+3.9+4.4
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14.34,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+HO2=C4H7+H2O2 1.000000e+12 0.000 14.340
561. C4H81 + CH3 ⇔ C4H7 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+3.0+4.2+4.9
Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7.153,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H81+CH3=C4H7+CH4 4.500000e-01 3.650 7.153
562. C4H82 + H ⇔ sC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.4+6.5+5.9+5.2
log10(k(10 bar)/[mole,m,s]) +6.4+6.7+6.4+5.9
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1.56,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4.722,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645,'K'), T2=(6840,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+H(+M)=sC4H9(+M) 1.330e+13 0.000 1.560 LOW/ 8.700e+42 -7.500 4.722 / TROE/ 1.000e+00 1e+03 645 6.84e+03 /
563. C4H82 + H ⇔ C4H7 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.5+7.1+7.5
Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+H=C4H7+H2 3.400000e+05 2.500 2.490
564. C4H82 + O ⇔ C2H4 + CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.3+7.6+7.8
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+O=C2H4+CH3CHO 2.400000e+08 1.650 0.327
565. C4H82 + OH ⇔ C4H7 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.9+7.2+7.4
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.298,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+OH=C4H7+H2O 6.200000e+06 2.000 -0.298
566. C4H82 + O2 ⇔ C4H7 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6-3.9-0.1+1.9
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+O2=C4H7+HO2 5.000000e+13 0.000 53.300
567. C4H82 + HO2 ⇔ C4H7 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.0+4.5+5.3
Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13.91,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+HO2=C4H7+H2O2 1.900000e+04 2.600 13.910
568. C4H82 + CH3 ⇔ C4H7 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.9+4.9+5.6
Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5.675,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H82+CH3=C4H7+CH4 4.400000e+00 3.500 5.675
569. H + iC4H8 ⇔ iC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+5.8+5.2+4.5
log10(k(10 bar)/[mole,m,s]) +5.7+6.2+5.8+5.3
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3.261,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H8(+M)=iC4H9(+M) 1.330e+13 0.000 3.261 LOW/ 6.260e+38 -6.660 7.000 / TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
570. H + iC4H8 ⇔ H2 + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.2+7.2+7.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6.76,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H8=H2+iC4H7 1.200000e+06 2.540 6.760
571. H + iC4H8 ⇔ C3H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.3+6.7+6.8
Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H8=C3H6+CH3 8.000000e+21 -2.390 11.180
572. O + iC4H8 ⇔ CH2CO + CH3 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+7.0+7.3+7.5
Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H8=CH2CO+CH3+CH3 1.200000e+08 1.650 0.327
573. O + iC4H8 ⇔ HCO + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.7+6.9+7.1
Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-0.972,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H8=HCO+iC3H7 3.500000e+07 1.650 -0.972
574. O + iC4H8 ⇔ OH + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.2+6.9+7.3
Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3.64,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H8=OH+iC4H7 2.900000e+05 2.500 3.640
575. OH + iC4H8 ⇔ H2O + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.9+7.1
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(0.775,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H8=H2O+iC4H7 1.500000e+08 1.530 0.775
576. HO2 + iC4H8 ⇔ H2O2 + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.6+4.1+5.0
Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H8=H2O2+iC4H7 2.000000e+04 2.550 15.500
577. O2 + iC4H8 ⇔ HO2 + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8-3.7+0.0+1.9
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H8=HO2+iC4H7 2.700000e+13 0.000 50.900
578. CH3 + iC4H8 ⇔ CH4 + iC4H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.5+5.2
Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7.15,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC4H8=CH4+iC4H7 9.100000e-01 3.650 7.150
579. C2H4 + C2H5 ⇔ pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+3.6+4.1+4.4
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+C2H5=pC4H9 1.500000e+11 0.000 7.300
580. H + pC4H9 ⇔ C4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+7.2+6.4+5.5
log10(k(10 bar)/[mole,m,s]) +7.6+7.5+6.9+6.2
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5.834,'kcal/mol'), T0=(1,'K')), alpha=0.498, T3=(1310,'K'), T1=(1310,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+pC4H9(+M)=C4H10(+M) 3.600e+13 0.000 0.000 LOW/ 3.010e+48 -9.320 5.834 / TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
581. H + pC4H9 ⇔ C2H5 + C2H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+7.1+7.5+7.6
Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12.505,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+pC4H9=C2H5+C2H5 3.700000e+24 -2.920 12.505
582. H + pC4H9 ⇔ C4H81 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+pC4H9=C4H81+H2 1.800000e+12 0.000 0.000
583. O + pC4H9 ⇔ CH2O + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+pC4H9=CH2O+nC3H7 9.600000e+13 0.000 0.000
584. OH + pC4H9 ⇔ C4H81 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+pC4H9=C4H81+H2O 2.400000e+13 0.000 0.000
585. O2 + pC4H9 ⇔ C4H81 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.4+5.4+5.4
Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+pC4H9=C4H81+HO2 2.700000e+11 0.000 0.000
586. HO2 + pC4H9 ⇔ CH2O + OH + nC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+pC4H9=CH2O+OH+nC3H7 2.400000e+13 0.000 0.000
587. HCO + pC4H9 ⇔ C4H10 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+pC4H9=C4H10+CO 9.000000e+13 0.000 0.000
588. CH3 + pC4H9 ⇔ C4H81 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+pC4H9=C4H81+CH4 1.100000e+13 0.000 0.000
589. C3H6 + CH3 ⇔ sC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.0+3.2+3.0+2.6
log10(k(10 bar)/[mole,m,s]) +2.0+3.5+3.5+3.3
Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7.404,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1.831,'kcal/mol'), T0=(1,'K')), alpha=0.5651, T3=(534,'K'), T1=(3010,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3(+M)=sC4H9(+M) 1.700e+11 0.000 7.404 LOW/ 2.310e+28 -4.270 1.831 / TROE/ 5.651e-01 534 3.01e+03 0 /
590. H + sC4H9 ⇔ C4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.2+6.4+5.4
log10(k(10 bar)/[mole,m,s]) +7.4+7.3+6.9+6.1
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11.264,'kcal/mol'), T0=(1,'K')), alpha=0.649, T3=(1210,'K'), T1=(1210,'K'), T2=(13400,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+sC4H9(+M)=C4H10(+M) 2.400e+13 0.000 0.000 LOW/ 1.700e+58 -12.080 11.264 / TROE/ 6.490e-01 1.21e+03 1.21e+03 1.34e+04 /
591. H + sC4H9 ⇔ C2H5 + C2H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.8+7.3+7.4
Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15.916,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+sC4H9=C2H5+C2H5 1.400000e+28 -3.940 15.916
592. H + sC4H9 ⇔ C4H81 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+sC4H9=C4H81+H2 3.200000e+12 0.000 0.000
593. H + sC4H9 ⇔ C4H82 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+sC4H9=C4H82+H2 2.100000e+12 0.000 0.000
594. O + sC4H9 ⇔ C2H5 + CH3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+sC4H9=C2H5+CH3CHO 9.600000e+13 0.000 0.000
595. OH + sC4H9 ⇔ C4H81 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+sC4H9=C4H81+H2O 2.400000e+13 0.000 0.000
596. OH + sC4H9 ⇔ C4H82 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+sC4H9=C4H82+H2O 1.600000e+13 0.000 0.000
597. O2 + sC4H9 ⇔ C4H81 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+4.7+4.7+4.7
Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+sC4H9=C4H81+HO2 5.100000e+10 0.000 0.000
598. O2 + sC4H9 ⇔ C4H82 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+sC4H9=C4H82+HO2 1.200000e+11 0.000 0.000
599. HO2 + sC4H9 ⇔ C2H5 + CH3CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+sC4H9=C2H5+CH3CHO+OH 2.400000e+13 0.000 0.000
600. HCO + sC4H9 ⇔ C4H10 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+sC4H9=C4H10+CO 1.200000e+14 0.000 0.000
601. CH3 + sC4H9 ⇔ C4H81 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.3+6.2+6.1
Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+sC4H9=C4H81+CH4 2.200000e+14 -0.680 0.000
602. CH3 + sC4H9 ⇔ C4H82 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.1+6.0+5.9
Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+sC4H9=C4H82+CH4 1.500000e+14 -0.680 0.000
603. C3H6 + CH3 ⇔ iC4H9 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.5+2.9+2.7+2.3
log10(k(10 bar)/[mole,m,s]) +1.5+3.1+3.2+3.0
Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8.004,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2.431,'kcal/mol'), T0=(1,'K')), alpha=0.5651, T3=(534,'K'), T1=(3010,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C3H6+CH3(+M)=iC4H9(+M) 9.600e+10 0.000 8.004 LOW/ 1.300e+28 -4.270 2.431 / TROE/ 5.651e-01 534 3.01e+03 0 /
604. H + iC4H9 ⇔ iC4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.6+7.4+6.6+5.4
log10(k(10 bar)/[mole,m,s]) +7.6+7.5+7.0+6.2
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6.431,'kcal/mol'), T0=(1,'K')), alpha=0.506, T3=(1270,'K'), T1=(1270,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H9(+M)=iC4H10(+M) 3.600e+13 0.000 0.000 LOW/ 3.270e+56 -11.740 6.431 / TROE/ 5.060e-01 1.27e+03 1.27e+03 5e+04 /
605. H + iC4H9 ⇔ CH3 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+6.9+7.5+7.6
Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22.47,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H9=CH3+iC3H7 1.900000e+35 -5.830 22.470
606. H + iC4H9 ⇔ H2 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H9=H2+iC4H8 9.000000e+11 0.000 0.000
607. O + iC4H9 ⇔ CH2O + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H9=CH2O+iC3H7 9.600000e+13 0.000 0.000
608. OH + iC4H9 ⇔ H2O + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H9=H2O+iC4H8 1.200000e+13 0.000 0.000
609. O2 + iC4H9 ⇔ HO2 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H9=HO2+iC4H8 2.400000e+10 0.000 0.000
610. HO2 + iC4H9 ⇔ CH2O + OH + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H9=CH2O+OH+iC3H7 2.410000e+13 0.000 0.000
611. HCO + iC4H9 ⇔ CO + iC4H10 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+iC4H9=CO+iC4H10 3.600000e+13 0.000 0.000
612. CH3 + iC4H9 ⇔ CH4 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.8+5.8+5.7
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC4H9=CH4+iC4H8 6.000000e+12 -0.320 0.000
613. tC4H9 ⇔ H + iC4H8 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.8+5.2+7.2+7.7
log10(k(10 bar)/[mole,m,s]) -2.8+5.5+7.8+8.6
Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38.15,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36.632,'kcal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3430,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified tC4H9(+M)=H+iC4H8(+M) 8.300e+13 0.000 38.150 LOW/ 1.900e+41 -7.360 36.632 / TROE/ 2.930e-01 649 6e+04 3.43e+03 /
614. H + tC4H9 ⇔ iC4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.3+6.8+5.9
log10(k(10 bar)/[mole,m,s]) +7.4+7.4+7.2+6.5
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8,'kcal/mol'), T0=(1,'K')), T3=(1460,'K'), T1=(1000,'K'), T2=(10000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+tC4H9(+M)=iC4H10(+M) 2.400e+13 0.000 0.000 LOW/ 1.470e+61 -12.940 8.000 / TROE/ 0.000e+00 1.46e+03 1e+03 1e+04 /
615. H + tC4H9 ⇔ CH3 + iC3H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+6.5+7.2+7.4
Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25.64,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+tC4H9=CH3+iC3H7 2.600000e+36 -6.120 25.640
616. H + tC4H9 ⇔ H2 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+tC4H9=H2+iC4H8 5.420000e+12 0.000 0.000
617. O + tC4H9 ⇔ OH + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+tC4H9=OH+iC4H8 1.800000e+14 0.000 0.000
618. O + tC4H9 ⇔ CH3 + CH3COCH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+tC4H9=CH3+CH3COCH3 1.800000e+14 0.000 0.000
619. OH + tC4H9 ⇔ H2O + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+tC4H9=H2O+iC4H8 1.800000e+13 0.000 0.000
620. O2 + tC4H9 ⇔ HO2 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+tC4H9=HO2+iC4H8 4.800000e+11 0.000 0.000
621. HO2 + tC4H9 ⇔ CH3 + CH3COCH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+tC4H9=CH3+CH3COCH3+OH 1.800000e+13 0.000 0.000
622. HCO + tC4H9 ⇔ CO + iC4H10 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HCO+tC4H9=CO+iC4H10 6.000000e+13 0.000 0.000
623. CH3 + tC4H9 ⇔ CH4 + iC4H8 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.6+6.4+6.3
Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+tC4H9=CH4+iC4H8 3.800000e+15 -1.000 0.000
624. CH3COCH3 + H ⇔ CH2CO + CH3 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.3+7.2+7.8
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6.756,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 23.05
S298 (cal/mol*K) = 37.33
G298 (kcal/mol) = 11.93
! Library reaction: Unclassified CH3COCH3+H=CH2CO+CH3+H2 1.300000e+06 2.540 6.756
625. CH3COCH3 + O ⇔ CH2CO + CH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.5+7.2+7.7
Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3.716,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 24.58
S298 (cal/mol*K) = 38.93
G298 (kcal/mol) = 12.98
! Library reaction: Unclassified CH3COCH3+O=CH2CO+CH3+OH 1.900000e+05 2.680 3.716
626. CH3COCH3 + OH ⇔ CH2CO + CH3 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+7.1+7.3
Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(0.934,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.39
S298 (cal/mol*K) = 34.74
G298 (kcal/mol) = -1.97
! Library reaction: Unclassified CH3COCH3+OH=CH2CO+CH3+H2O 3.200000e+07 1.800 0.934
627. CH3 + CH3CO ⇔ CH3COCH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.1+7.0
Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.62
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -72.81
! Library reaction: Unclassified CH3+CH3CO=CH3COCH3 4.000000e+15 -0.800 0.000
628. CH3 + nC3H7 ⇔ C4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.3+6.6+5.6
log10(k(10 bar)/[mole,m,s]) +7.4+7.3+7.0+6.2
Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1430,'K'), T2=(5330,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+nC3H7(+M)=C4H10(+M) 1.930e+14 -0.320 0.000 LOW/ 2.680e+61 -13.240 6.000 / TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
629. C2H5 + C2H5 ⇔ C4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.9+6.7+6.0+5.0
log10(k(10 bar)/[mole,m,s]) +6.9+6.8+6.4+5.6
Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1430,'K'), T2=(5330,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5+C2H5(+M)=C4H10(+M) 1.880e+14 -0.500 0.000 LOW/ 2.610e+61 -13.420 6.000 / TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
630. C4H10 + H ⇔ H2 + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.1+7.0+7.6
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6.756,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+H=H2+pC4H9 9.200000e+05 2.540 6.756
631. C4H10 + H ⇔ H2 + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.6+7.4+7.8
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4.471,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+H=H2+sC4H9 2.400000e+06 2.400 4.471
632. C4H10 + O ⇔ OH + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.7+7.5+8.0
Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+O=OH+pC4H9 4.900000e+06 2.400 5.500
633. C4H10 + O ⇔ OH + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.9+7.5+7.9
Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2.58,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+O=OH+sC4H9 4.300000e+05 2.600 2.580
634. C4H10 + OH ⇔ H2O + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.7+7.1+7.4
Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(0.954,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+OH=H2O+pC4H9 3.300000e+07 1.800 0.954
635. C4H10 + OH ⇔ H2O + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.4
Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.596,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+OH=H2O+sC4H9 5.400000e+06 2.000 -0.596
636. C4H10 + O2 ⇔ HO2 + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.7-3.5+0.2+2.0
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50.93,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+O2=HO2+pC4H9 4.000000e+13 0.000 50.930
637. C4H10 + O2 ⇔ HO2 + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9-2.5+1.0+2.7
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47.59,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+O2=HO2+sC4H9 8.000000e+13 0.000 47.590
638. C4H10 + HO2 ⇔ H2O2 + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.7+4.4+5.3
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16.49,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+HO2=H2O2+pC4H9 4.760000e+04 2.550 16.490
639. C4H10 + HO2 ⇔ H2O2 + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+3.0+4.5+5.3
Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13.91,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+HO2=H2O2+sC4H9 1.900000e+04 2.600 13.910
640. C4H10 + CH3 ⇔ CH4 + pC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.3+4.5+5.2
Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7.153,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+CH3=CH4+pC4H9 9.030000e-01 3.650 7.153
641. C4H10 + CH3 ⇔ CH4 + sC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.7+4.7+5.3
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5.48,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C4H10+CH3=CH4+sC4H9 3.000000e+00 3.460 5.480
642. CH3 + iC3H7 ⇔ iC4H10 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.3+7.1+6.8+5.8
log10(k(10 bar)/[mole,m,s]) +7.3+7.1+6.9+6.5
Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3.903,'kcal/mol'), T0=(1,'K')), alpha=0.9311, T3=(1270,'K'), T1=(5470,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC3H7(+M)=iC4H10(+M) 1.400e+15 -0.680 0.000 LOW/ 4.160e+61 -13.330 3.903 / TROE/ 9.311e-01 1.27e+03 5.47e+03 0 /
643. H + iC4H10 ⇔ H2 + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.4+7.3+7.9
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6.76,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H10=H2+iC4H9 1.800000e+06 2.540 6.760
644. H + iC4H10 ⇔ H2 + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+6.4+7.0+7.4
Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2.58,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+iC4H10=H2+tC4H9 6.000000e+05 2.400 2.580
645. O + iC4H10 ⇔ OH + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.3+7.0+7.5
Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3.64,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H10=OH+iC4H9 4.300000e+05 2.500 3.640
646. O + iC4H10 ⇔ OH + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.0+7.3
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1.11,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+iC4H10=OH+tC4H9 1.570000e+05 2.500 1.110
647. OH + iC4H10 ⇔ H2O + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(0.775,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H10=H2O+iC4H9 2.300000e+08 1.530 0.775
648. OH + iC4H10 ⇔ H2O + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(0.064,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+iC4H10=H2O+tC4H9 5.730000e+10 0.510 0.064
649. HO2 + iC4H10 ⇔ H2O2 + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.7+4.3+5.2
Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H10=H2O2+iC4H9 3.000000e+04 2.550 15.500
650. HO2 + iC4H10 ⇔ H2O2 + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+2.9+4.1+4.8
Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HO2+iC4H10=H2O2+tC4H9 3.600000e+03 2.550 10.500
651. O2 + iC4H10 ⇔ HO2 + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-3.5+0.2+2.0
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H10=HO2+iC4H9 4.000000e+13 0.000 50.900
652. O2 + iC4H10 ⇔ HO2 + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6-2.0+1.2+2.8
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+iC4H10=HO2+tC4H9 4.000000e+13 0.000 44.000
653. CH3 + iC4H10 ⇔ CH4 + iC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.5+4.7+5.4
Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7.15,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC4H10=CH4+iC4H9 1.360000e+00 3.650 7.150
654. CH3 + iC4H10 ⇔ CH4 + tC4H9 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.3+4.3+4.9
Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3+iC4H10=CH4+tC4H9 9.000000e-01 3.460 4.600
655. C6H2 + H ⇔ C6H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.9+6.8+6.6
Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H2+H=C6H3 1.100000e+30 -4.920 10.800
656. C6H3 + H ⇔ C2H2 + C4H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+7.4+7.8+7.9
Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10.78,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H3+H=C2H2+C4H2 2.800000e+23 -2.550 10.780
657. C6H3 + H ⇔ l-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.1+6.5
Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12.12,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H3+H=l-C6H4 3.400000e+43 -9.010 12.120
658. C6H3 + H ⇔ C6H2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H3+H=C6H2+H2 3.000000e+13 0.000 0.000
659. C6H3 + OH ⇔ C6H2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H3+OH=C6H2+H2O 4.000000e+12 0.000 0.000
660. H + l-C6H4 ⇔ C6H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.2+5.0+3.7
Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+l-C6H4=C6H5 1.700000e+78 -19.720 31.400
661. H + l-C6H4 ⇔ H + o-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+5.5+6.0+5.8
Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+l-C6H4=H+o-C6H4 1.400000e+54 -11.700 34.500
662. H + l-C6H4 ⇔ C6H3 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.7+6.8+7.5
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9.24,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+l-C6H4=C6H3+H2 1.330000e+06 2.530 9.240
663. OH + l-C6H4 ⇔ C6H3 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.4+6.8+7.0
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(0.43,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+l-C6H4=C6H3+H2O 3.100000e+06 2.000 0.430
664. C2H2 + C4H2 ⇔ o-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1-0.1+1.5+1.5
Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67.92,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H2+C4H2=o-C6H4 5.000000e+78 -19.310 67.920
665. OH + o-C6H4 ⇔ C5H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+o-C6H4=C5H5+CO 1.000000e+13 0.000 0.000
666. C6H5 + CH3 ⇔ C6H5CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(0.046,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+CH3=C6H5CH3 1.380000e+13 0.000 0.046
667. C6H5CH3 + O2 ⇔ C6H5CH2 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3-0.9+2.2+3.8
Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42.992,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 41.36
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 39.59
! Library reaction: Unclassified C6H5CH3+O2=C6H5CH2+HO2 3.000000e+14 0.000 42.992
668. C6H5CH3 + OH ⇔ C6H5CH2 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.6+6.8+6.9
Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2.77,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.41
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -28.84
! Library reaction: Unclassified C6H5CH3+OH=C6H5CH2+H2O 1.620000e+13 0.000 2.770
669. C6H5CH3 + OH ⇔ C6H4CH3 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.1+6.4+6.7
Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1.45,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH3+OH=C6H4CH3+H2O 1.333000e+08 1.420 1.450
670. C6H5CH3 + H ⇔ C6H5CH2 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+6.3+6.9+7.2
Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8.359,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.74
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -14.95
! Library reaction: Unclassified C6H5CH3+H=C6H5CH2+H2 1.259000e+14 0.000 8.359
671. C6H5CH3 + H ⇔ C6H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.0
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4.163,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH3+H=C6H6+CH3 1.930000e+06 2.170 4.163
672. C6H5CH3 + O ⇔ H + OC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.6+6.9+7.0
Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3.795,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH3+O=H+OC6H4CH3 2.600000e+13 0.000 3.795
673. C6H5CH3 + CH3 ⇔ C6H5CH2 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+3.4+4.1+4.5
Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.58
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -14.10
! Library reaction: Unclassified C6H5CH3+CH3=C6H5CH2+CH4 3.160000e+11 0.000 9.500
674. C6H5 + C6H5CH3 ⇔ C6H5CH2 + C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.7+5.8
Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+C6H5CH3=C6H5CH2+C6H6 2.103000e+12 0.000 4.400
675. C6H5CH3 + HO2 ⇔ C6H5CH2 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+2.5+3.5+4.1
Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14.069,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 2.88
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 2.43
! Library reaction: Unclassified C6H5CH3+HO2=C6H5CH2+H2O2 3.975000e+11 0.000 14.069
676. C6H5CH3 + HO2 ⇔ C6H4CH3 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+0.4+2.5+3.6
Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28.81,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH3+HO2=C6H4CH3+H2O2 5.420000e+12 0.000 28.810
677. C6H5CH2 + H ⇔ C6H5CH3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+8.0+7.8+7.2
log10(k(10 bar)/[mole,m,s]) +8.0+8.0+7.9+7.6
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14.59,'kcal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = -90.46
S298 (cal/mol*K) = -27.64
G298 (kcal/mol) = -82.22
! Library reaction: Unclassified C6H5CH2+H(+M)=C6H5CH3(+M) 1.000e+14 0.000 0.000 LOW/ 1.100e+103 -24.630 14.590 / TROE/ 4.310e-01 383 152 4.73e+03 /
678. C6H5CH2 + H ⇔ C6H5 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+4.2+6.5+7.1
Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64.58,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+H=C6H5+CH3 1.500000e+66 -13.940 64.580
679. C6H5CH2 + O ⇔ C6H5CHO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+O=C6H5CHO+H 4.000000e+14 0.000 0.000
680. C6H5CH2 + OH ⇔ C6H5CH2OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.28
S298 (cal/mol*K) = -41.65
G298 (kcal/mol) = -70.87
! Library reaction: Unclassified C6H5CH2+OH=C6H5CH2OH 2.000000e+13 0.000 0.000
681. C6H5CH2 + HO2 ⇔ C6H5CHO + H + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+HO2=C6H5CHO+H+OH 5.000000e+12 0.000 0.000
682. C6H5CH2 + C6H5OH ⇔ C6H5CH3 + C6H5O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.9+3.6+4.0
Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+C6H5OH=C6H5CH3+C6H5O 1.050000e+11 0.000 9.500
683. C6H5CH2 + HOC6H4CH3 ⇔ C6H5CH3 + OC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+2.9+3.6+4.0
Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+HOC6H4CH3=C6H5CH3+OC6H4CH3 1.050000e+11 0.000 9.500
684. C6H5CH2OH + OH ⇔ C6H5CHO + H + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2OH+OH=C6H5CHO+H+H2O 5.000000e+12 0.000 0.000
685. C6H5CH2OH + H ⇔ C6H5CHO + H2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+6.1+6.7+7.0
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8.235,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2OH+H=C6H5CHO+H2+H 8.000000e+13 0.000 8.235
686. C6H5CH2OH + H ⇔ C6H6 + CH2OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.3+6.5
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5.148,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2OH+H=C6H6+CH2OH 1.200000e+13 0.000 5.148
687. C6H5 + C6H5CH2OH ⇔ C6H5CHO + C6H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.2+5.5+5.7
Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+C6H5CH2OH=C6H5CHO+C6H6+H 1.400000e+12 0.000 4.400
688. C6H5 + HCO ⇔ C6H5CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+HCO=C6H5CHO 1.000000e+13 0.000 0.000
689. C6H5CHO ⇔ C6H5CO + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.4-3.4+2.9+6.1
Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO=C6H5CO+H 3.980000e+15 0.000 86.900
690. C6H5CHO + O2 ⇔ C6H5CO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0-1.5+1.3+2.8
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38.95,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+O2=C6H5CO+HO2 1.020000e+13 0.000 38.950
691. C6H5CHO + OH ⇔ C6H5CO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+6.9
Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1.11,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+OH=C6H5CO+H2O 2.350000e+10 0.730 -1.110
692. C6H5CHO + H ⇔ C6H5CO + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+6.6+6.9+7.2
Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+H=C6H5CO+H2 4.100000e+09 1.160 2.400
693. C6H5CHO + H ⇔ C6H6 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.0
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4.163,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+H=C6H6+HCO 1.930000e+06 2.170 4.163
694. C6H5CHO + O ⇔ C6H5CO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.4+6.5+6.6
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+O=C6H5CO+OH 5.800000e+12 0.000 1.800
695. C6H5CH2 + C6H5CHO ⇔ C6H5CH3 + C6H5CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.6+5.7+6.5
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2.46,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CH2+C6H5CHO=C6H5CH3+C6H5CO 2.000000e-06 5.600 2.460
696. C6H5CHO + CH3 ⇔ C6H5CO + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.6+5.7+6.5
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2.46,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CHO+CH3=C6H5CO+CH4 2.000000e-06 5.600 2.460
697. C6H5 + C6H5CHO ⇔ C6H5CO + C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+5.4+5.7+5.8
Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+C6H5CHO=C6H5CO+C6H6 2.103000e+12 0.000 4.400
698. C6H5CO + H2O2 ⇔ C6H5CHO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.5+4.1+4.4
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8.226,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CO+H2O2=C6H5CHO+HO2 1.800000e+11 0.000 8.226
699. H + OC6H4CH3 ⇔ HOC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+8.0+7.8+7.1
log10(k(10 bar)/[mole,m,s]) +8.0+8.0+7.9+7.5
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13.88,'kcal/mol'), T0=(1,'K')), alpha=0.043, T3=(304,'K'), T1=(60000,'K'), T2=(5900,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+OC6H4CH3(+M)=HOC6H4CH3(+M) 1.000e+14 0.000 0.000 LOW/ 4.000e+93 -21.840 13.880 / TROE/ 4.300e-02 304 6e+04 5.9e+03 /
700. H + OC6H4CH3 ⇔ C6H5O + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.0
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4.163,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+OC6H4CH3=C6H5O+CH3 1.930000e+06 2.170 4.163
701. O + OC6H4CH3 ⇔ C6H4O2 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+OC6H4CH3=C6H4O2+CH3 8.000000e+13 0.000 0.000
702. HOC6H4CH3 + OH ⇔ H2O + OC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HOC6H4CH3+OH=H2O+OC6H4CH3 6.000000e+12 0.000 0.000
703. H + HOC6H4CH3 ⇔ H2 + OC6H4CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.4+6.3+6.7
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+HOC6H4CH3=H2+OC6H4CH3 1.150000e+14 0.000 12.400
704. H + HOC6H4CH3 ⇔ C6H5CH3 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.6+6.2+6.5
Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7.91,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.44
S298 (cal/mol*K) = 7.96
G298 (kcal/mol) = -1.93
! Library reaction: Unclassified H+HOC6H4CH3=C6H5CH3+OH 2.210000e+13 0.000 7.910
705. H + HOC6H4CH3 ⇔ C6H5OH + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.3+6.5
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5.148,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+HOC6H4CH3=C6H5OH+CH3 1.200000e+13 0.000 5.148
706. C6H5CO ⇔ C6H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+8.4+10.5+11.6
Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29.013,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5CO=C6H5+CO 5.270000e+14 0.000 29.013
707. C6H5 + H ⇔ C6H6 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+8.0+7.9+7.6
log10(k(10 bar)/[mole,m,s]) +8.0+8.0+7.9+7.8
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(585,'K'), T2=(6110,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+H(+M)=C6H6(+M) 1.000e+14 0.000 0.000 LOW/ 6.600e+75 -16.300 7.000 / TROE/ 1.000e+00 0.1 585 6.11e+03 /
708. C6H6 + OH ⇔ C6H5 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.2+6.7+7.0
Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1.058,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H6+OH=C6H5+H2O 3.985000e+05 2.286 1.058
709. C6H6 + OH ⇔ C6H5OH + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+4.8+5.6+6.0
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H6+OH=C6H5OH+H 1.300000e+13 0.000 10.600
710. C6H6 + O ⇔ C6H5O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+6.1+6.4+6.6
Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4.91,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H6+O=C6H5O+H 1.390000e+13 0.000 4.910
711. C6H6 + O ⇔ C5H5 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.2+6.5+6.6
Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4.53,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H6+O=C5H5+HCO 1.390000e+13 0.000 4.530
712. C6H5 + H2 ⇔ C6H6 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.7+5.6+6.1
Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6.273,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+H2=C6H6+H 5.707000e+04 2.430 6.273
713. C6H5 ⇔ H + o-C6H4 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.5-2.5+3.1+5.4
log10(k(10 bar)/[mole,m,s]) -19.5-2.4+3.2+5.8
Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77.313,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90.064,'kcal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3860,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5(+M)=H+o-C6H4(+M) 4.300e+12 0.616 77.313 LOW/ 1.000e+84 -18.866 90.064 / TROE/ 9.020e-01 696 358 3.86e+03 /
714. C6H5 + H ⇔ H2 + o-C6H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+3.2+5.2+6.3
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+H=H2+o-C6H4 2.000000e+11 1.100 24.500
715. C6H5 + O2 ⇔ C6H5O + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.1+6.5+6.7
Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6.12,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+O2=C6H5O+O 2.600000e+13 0.000 6.120
716. C6H5 + O2 ⇔ C6H4O2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.5+6.2+6.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8.98,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+O2=C6H4O2+H 3.000000e+13 0.000 8.980
717. C6H5 + O ⇔ C5H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+O=C5H5+CO 1.000000e+14 0.000 0.000
718. C6H5 + OH ⇔ C6H5O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+OH=C6H5O+H 3.000000e+13 0.000 0.000
719. C6H5 + HO2 ⇔ C6H5O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+HO2=C6H5O+OH 3.000000e+13 0.000 0.000
720. C6H5 + HO2 ⇔ C6H6 + O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+HO2=C6H6+O2 1.000000e+12 0.000 0.000
721. C6H5 + CH4 ⇔ C6H6 + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.2+5.3+6.1
Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5.256,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+CH4=C6H6+CH3 3.890000e-03 4.570 5.256
722. C2H6 + C6H5 ⇔ C2H5 + C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.4+4.7+4.8
Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4.443,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H6+C6H5=C2H5+C6H6 2.100000e+11 0.000 4.443
723. C6H5 + CH2O ⇔ C6H6 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.5+5.9+6.2
Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(0.038,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+CH2O=C6H6+HCO 8.550000e+04 2.190 0.038
724. C6H4O2 ⇔ C5H4O + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.9-1.0+3.3+5.4
Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H4O2=C5H4O+CO 7.400000e+11 0.000 59.000
725. C6H4O2 + H ⇔ C5H5O(1,3) + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.1+7.7+8.0
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H4O2+H=C5H5O(1,3)+CO 4.300000e+09 1.450 3.900
726. C6H4O2 + O ⇔ C2H2 + CH2CO + CO + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+6.4+6.7+6.9
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H4O2+O=C2H2+CH2CO+CO+CO 3.000000e+13 0.000 5.000
727. C6H5O + H ⇔ C5H5 + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.4+5.3+5.7
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5O+H=C5H5+HCO 1.000000e+13 0.000 12.000
728. C6H5O + H ⇔ C5H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -59.33
S298 (cal/mol*K) = 10.81
G298 (kcal/mol) = -62.55
! Library reaction: Unclassified C6H5O+H=C5H6+CO 5.000000e+13 0.000 0.000
729. C6H5O ⇔ C5H5 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+2.5+5.7+6.8
Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72.8,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5O=C5H5+CO 3.760000e+54 -12.060 72.800
730. C6H5O + O ⇔ C6H4O2 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.7+5.8+5.9
Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0.795,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5O+O=C6H4O2+H 2.600000e+10 0.470 0.795
731. C6H5OH ⇔ C5H6 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-1.3+3.1+5.4
Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60.808,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH=C5H6+CO 1.000000e+12 0.000 60.808
732. C6H5OH + OH ⇔ C6H5O + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+7.0+7.2
Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.312,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH+OH=C6H5O+H2O 2.950000e+06 2.000 -1.312
733. C6H5OH + H ⇔ C6H5O + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.4+6.3+6.7
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12.398,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH+H=C6H5O+H2 1.150000e+14 0.000 12.398
734. C6H5OH + O ⇔ C6H5O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.8+6.4+6.6
Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7.352,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH+O=C6H5O+OH 2.810000e+13 0.000 7.352
735. C2H3 + C6H5OH ⇔ C2H4 + C6H5O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+C6H5OH=C2H4+C6H5O 6.000000e+12 0.000 0.000
736. C6H5OH + nC4H5 ⇔ C4H6 + C6H5O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5OH+nC4H5=C4H6+C6H5O 6.000000e+12 0.000 0.000
737. C6H5 + C6H5OH ⇔ C6H5O + C6H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.7+6.1+6.2
Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C6H5+C6H5OH=C6H5O+C6H6 4.910000e+12 0.000 4.400
738. C5H6 + H ⇔ C2H2 + aC3H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+5.2+6.5+6.9
Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32.89,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+H=C2H2+aC3H5 7.740000e+36 -6.180 32.890
739. C5H6 + H ⇔ lC5H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+6.0+6.3+5.3
Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82.348,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+H=lC5H7 8.270000e+126 -32.300 82.348
740. C5H6 + H ⇔ C5H5 + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.4+7.1+7.5
Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5.59,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+H=C5H5+H2 3.030000e+08 1.710 5.590
741. C5H6 + O ⇔ C5H5 + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.5
Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1.106,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+O=C5H5+OH 4.770000e+04 2.710 1.106
742. C5H6 + O ⇔ C5H5O(1,3) + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.8+6.8+6.8
MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(0.59,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(0.2,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+O=C5H5O(1,3)+H 8.910000e+12 -0.150 0.590 DUPLICATE ! Library reaction: Unclassified C5H6+O=C5H5O(1,3)+H 5.600000e+12 -0.060 0.200 DUPLICATE
744. C5H6 + O ⇔ CO + H + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+5.4+5.9+5.7
Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33.24,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+O=CO+H+nC4H5 8.700000e+51 -11.090 33.240
745. C5H6 + OH ⇔ C5H5 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.1
Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+OH=C5H5+H2O 3.080000e+06 2.000 0.000
746. C5H6 + HO2 ⇔ C5H5 + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.0+4.4+5.2
Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+HO2=C5H5+H2O2 1.100000e+04 2.600 12.900
747. C5H6 + O2 ⇔ C5H5 + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6-0.5+2.2+3.5
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37.15,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+O2=C5H5+HO2 4.000000e+13 0.000 37.150
748. C5H6 + HCO ⇔ C5H5 + CH2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+4.2+5.7+6.6
Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+HCO=C5H5+CH2O 1.080000e+08 1.900 16.000
749. C5H6 + CH3 ⇔ C5H5 + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.3+6.0+6.5
Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H6+CH3=C5H5+CH4 1.800000e-01 4.000 0.000
750. C5H5 + H ⇔ C5H6 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+7.9+7.5+6.5
log10(k(10 bar)/[mole,m,s]) +8.0+8.0+7.7+7.1
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12.994,'kcal/mol'), T0=(1,'K')), alpha=0.068, T3=(401,'K'), T1=(4140,'K'), T2=(5500,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+H(+M)=C5H6(+M) 1.000e+14 0.000 0.000 LOW/ 4.400e+80 -18.280 12.994 / TROE/ 6.800e-02 401 4.14e+03 5.5e+03 /
751. C5H5 + O2 ⇔ C5H5O(2,4) + O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4-3.0+0.5+2.2
Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48.74,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O2=C5H5O(2,4)+O 7.780000e+15 -0.730 48.740
752. C5H5 + O ⇔ C5H5O(2,4) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+3.4+3.2+3.3
Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17.31,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O=C5H5O(2,4) 1.120000e-12 5.870 -17.310
753. C5H5 + O ⇔ C5H4O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(0.02,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O=C5H4O+H 5.810000e+13 -0.020 0.020
754. C5H5 + O ⇔ CO + nC4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(0.44,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O=CO+nC4H5 3.200000e+13 -0.170 0.440
755. C5H5 + OH ⇔ C5H4OH + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+4.4+5.8+6.1
Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48.35,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+OH=C5H4OH+H 3.510000e+57 -12.180 48.350
756. C5H5 + OH ⇔ C5H5O(2,4) + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+1.3+3.6+4.4
Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57.1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+OH=C5H5O(2,4)+H 1.360000e+51 -10.460 57.100
757. C5H5 + HO2 ⇔ C5H5O(2,4) + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+7.2+7.2+7.0
Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11.65,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+HO2=C5H5O(2,4)+OH 6.270000e+29 -4.690 11.650
758. C5H5 + OH ⇔ C5H5OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.2+7.0+6.7
MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2.73,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18.73,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33.45,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+OH=C5H5OH 6.490000e+14 -0.850 -2.730 DUPLICATE ! Library reaction: Unclassified C5H5+OH=C5H5OH 1.150000e+43 -8.760 18.730 DUPLICATE ! Library reaction: Unclassified C5H5+OH=C5H5OH 1.060000e+59 -13.080 33.450 DUPLICATE
761. C5H5 + O2 ⇔ C5H4O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.6+3.9+4.6
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5+O2=C5H4O+OH 1.800000e+12 0.080 18.000
762. C5H5OH + H ⇔ C5H5O(2,4) + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.4
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15.4,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5OH+H=C5H5O(2,4)+H2 1.150000e+14 0.000 15.400
763. C5H5OH + H ⇔ C5H4OH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.8+7.2
Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1.492,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5OH+H=C5H4OH+H2 1.200000e+05 2.500 1.492
764. C5H5OH + OH ⇔ C5H5O(2,4) + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5OH+OH=C5H5O(2,4)+H2O 6.000000e+12 0.000 0.000
765. C5H5OH + OH ⇔ C5H4OH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.1
Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5OH+OH=C5H4OH+H2O 3.080000e+06 2.000 0.000
766. C5H5O(2,4) + H ⇔ C5H5OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(2,4)+H=C5H5OH 1.000000e+14 0.000 0.000
767. C5H5O(2,4) ⇔ C5H4O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.7+8.9+10.0
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(2,4)=C5H4O+H 2.000000e+13 0.000 30.000
768. C5H5O(2,4) + O2 ⇔ C5H4O + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(2,4)+O2=C5H4O+HO2 1.000000e+11 0.000 0.000
769. C5H4O + H ⇔ C5H5O(1,3) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.0+7.1
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H4O+H=C5H5O(1,3) 2.000000e+13 0.000 2.000
770. C5H5O(1,3) ⇔ CO + c-C4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.1+6.8+8.1
Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(1,3)=CO+c-C4H5 1.000000e+12 0.000 36.000
771. C5H5O(1,3) + O2 ⇔ C5H4O + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.0+5.0+5.0
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H5O(1,3)+O2=C5H4O+HO2 1.000000e+11 0.000 0.000
772. C5H4OH ⇔ C5H4O + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+2.8+6.3+8.1
Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 49.40
S298 (cal/mol*K) = 22.63
G298 (kcal/mol) = 42.66
! Library reaction: Unclassified C5H4OH=C5H4O+H 2.100000e+13 0.000 48.000
773. C5H4O ⇔ C2H2 + C2H2 + CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.6-3.4+2.4+5.0
Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98.7,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 69.46
S298 (cal/mol*K) = 73.97
G298 (kcal/mol) = 47.42
! Library reaction: Unclassified C5H4O=C2H2+C2H2+CO 6.200000e+41 -7.870 98.700
774. C5H4O + H ⇔ CO + c-C4H5 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+7.1+7.7+8.0
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C5H4O+H=CO+c-C4H5 4.300000e+09 1.450 3.900
775. C5H4O + O ⇔ C3H3 + CO + HCO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.5+7.7
Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.858,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.44
S298 (cal/mol*K) = 54.40
G298 (kcal/mol) = -22.65
! Library reaction: Unclassified C5H4O+O=C3H3+CO+HCO 6.200000e+08 1.450 -0.858
776. H + c-C4H5 ⇔ C4H6 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+c-C4H5=C4H6 1.000000e+13 0.000 0.000
777. H + c-C4H5 ⇔ C2H2 + C2H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified H+c-C4H5=C2H2+C2H4 1.000000e+13 0.000 0.000
778. O + c-C4H5 ⇔ C2H2 + CH2CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+c-C4H5=C2H2+CH2CHO 1.000000e+14 0.000 0.000
779. O2 + c-C4H5 ⇔ CH2CHO + CH2CO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+1.5+2.9+3.6
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O2+c-C4H5=CH2CHO+CH2CO 4.800000e+11 0.000 19.000
780. c-C4H5 ⇔ C4H4 + H Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3+1.1+4.9+6.8
Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified c-C4H5=C4H4+H 3.000000e+12 0.000 52.000
781. c-C4H5 ⇔ C2H2 + C2H3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.1-0.4+3.9+6.0
Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified c-C4H5=C2H2+C2H3 2.000000e+12 0.000 58.000
782. C2H3 + aC3H5 ⇔ H + lC5H7 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H3+aC3H5=H+lC5H7 1.000000e+13 0.000 0.000
783. O + lC5H7 ⇔ C2H3 + C2H3CHO Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified O+lC5H7=C2H3+C2H3CHO 5.000000e+13 0.000 0.000
784. OH + lC5H7 ⇔ C2H3CHO + C2H4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified OH+lC5H7=C2H3CHO+C2H4 2.000000e+13 0.000 0.000
785. C2H5OH ⇔ CH2OH + CH3 Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.1-2.4+2.7+4.8
log10(k(10 bar)/[mole,m,s]) -20.1-2.3+3.2+5.7
Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58,'kcal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 87.20
S298 (cal/mol*K) = 37.66
G298 (kcal/mol) = 75.98
! Library reaction: Unclassified C2H5OH(+M)=CH2OH+CH3(+M) 5.000e+15 0.000 82.000 LOW/ 3.000e+16 0.000 58.000 / TROE/ 5.000e-01 1e-30 1e+30 0 /
786. C2H5OH ⇔ C2H4 + H2O Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.5-0.7+3.6+5.7
log10(k(10 bar)/[mole,m,s]) -14.5-0.4+4.1+6.2
Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54,'kcal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C"): 2.0})
H298 (kcal/mol) = 10.90
S298 (cal/mol*K) = 30.49
G298 (kcal/mol) = 1.82
! Library reaction: Unclassified C2H5OH(+M)=C2H4+H2O(+M) 8.000e+13 0.000 65.000 LOW/ 1.000e+17 0.000 54.000 / TROE/ 5.000e-01 1e-30 1e+30 0 /
787. C2H5OH + OH ⇔ C2H4OH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.3+6.4+6.5
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(0.717,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+OH=C2H4OH+H2O 1.810000e+11 0.390 0.717
788. C2H5OH + OH ⇔ CH3CHOH + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-0.38,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+OH=CH3CHOH+H2O 3.090000e+10 0.490 -0.380
789. C2H5OH + OH ⇔ CH3CH2O + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.2+6.4+6.6
Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(0.717,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+OH=CH3CH2O+H2O 1.050000e+10 0.790 0.717
790. C2H5OH + H ⇔ C2H4OH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.6+6.3+6.7
Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5.098,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+H=C2H4OH+H2 1.900000e+07 1.800 5.098
791. C2H5OH + H ⇔ CH3CHOH + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+5.7+6.2+6.5
Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2.827,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+H=CH3CHOH+H2 2.580000e+07 1.650 2.827
792. C2H5OH + H ⇔ CH3CH2O + H2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.3+5.8+6.1
Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3.038,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+H=CH3CH2O+H2 1.500000e+07 1.600 3.038
793. C2H5OH + O ⇔ C2H4OH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.6+7.0
Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5.459,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+O=C2H4OH+OH 9.410000e+07 1.700 5.459
794. C2H5OH + O ⇔ CH3CHOH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.4+6.9+7.2
Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1.824,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+O=CH3CHOH+OH 1.880000e+07 1.850 1.824
795. C2H5OH + O ⇔ CH3CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.2+6.9+7.3
Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4.448,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+O=CH3CH2O+OH 1.580000e+07 2.000 4.448
796. C2H5OH + CH3 ⇔ C2H4OH + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+3.8+5.0+5.8
Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9.622,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+CH3=C2H4OH+CH4 2.190000e+02 3.180 9.622
797. C2H5OH + CH3 ⇔ CH3CHOH + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+4.1+5.2+5.9
Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7.948,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+CH3=CH3CHOH+CH4 7.280000e+02 2.990 7.948
798. C2H5OH + CH3 ⇔ CH3CH2O + CH4 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+3.5+4.5+5.2
Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7.649,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+CH3=CH3CH2O+CH4 1.450000e+02 2.990 7.649
799. C2H5OH + HO2 ⇔ CH3CHOH + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.2+4.4+5.2
Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10.75,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+HO2=CH3CHOH+H2O2 8.200000e+03 2.550 10.750
800. C2H5OH + HO2 ⇔ C2H4OH + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+2.6+4.2+5.1
Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15.75,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+HO2=C2H4OH+H2O2 2.430000e+04 2.550 15.750
801. C2H5OH + HO2 ⇔ CH3CH2O + H2O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+1.3+3.1+4.0
Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5OH+HO2=CH3CH2O+H2O2 3.800000e+12 0.000 24.000
802. CH3CH2O ⇔ CH3CHO + H Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.2+6.6+7.3+7.3
log10(k(10 bar)/[mole,m,s]) +4.2+7.6+8.3+8.3
ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25.274,'kcal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+M=CH3CHO+H+M 5.600e+34 -5.890 25.274
804. CH3CH2O + O2 ⇔ CH3CHO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.4+4.4+4.5
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1.1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+O2=CH3CHO+HO2 4.000000e+10 0.000 1.100
805. CH3CH2O + CO ⇔ C2H5 + CO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+5.0+5.9+6.5
Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5.38,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+CO=C2H5+CO2 4.680000e+02 3.160 5.380
806. CH3CH2O + H ⇔ CH2OH + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+H=CH2OH+CH3 3.000000e+13 0.000 0.000
807. CH3CH2O + H ⇔ C2H4 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+H=C2H4+H2O 3.000000e+13 0.000 0.000
808. CH3CH2O + OH ⇔ CH3CHO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CH2O+OH=CH3CHO+H2O 1.000000e+13 0.000 0.000
809. CH3CHOH + O2 ⇔ CH3CHO + HO2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.6+7.0+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5.017,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+O2=CH3CHO+HO2 4.820000e+13 0.000 5.017 DUPLICATE ! Library reaction: Unclassified CH3CHOH+O2=CH3CHO+HO2 8.430000e+14 -1.200 0.000 DUPLICATE
811. CH3CHOH + O ⇔ CH3CHO + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+O=CH3CHO+OH 1.000000e+14 0.000 0.000
812. CH3CHOH + H ⇔ C2H4 + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+H=C2H4+H2O 3.000000e+13 0.000 0.000
813. CH3CHOH + H ⇔ CH2OH + CH3 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+H=CH2OH+CH3 3.000000e+13 0.000 0.000
814. CH3CHOH + HO2 ⇔ CH3CHO + OH + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+HO2=CH3CHO+OH+OH 4.000000e+13 0.000 0.000
815. CH3CHOH + OH ⇔ CH3CHO + H2O Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+OH=CH3CHO+H2O 5.000000e+12 0.000 0.000
816. CH3CHOH ⇔ CH3CHO + H Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.5+3.6+5.3+6.0
log10(k(10 bar)/[mole,m,s]) -0.5+4.6+6.3+7.0
ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25,'kcal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified CH3CHOH+M=CH3CHO+H+M 1.000e+14 0.000 25.000
817. C2H4OH + O2 ⇔ HOC2H4O2 Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.2+6.2+6.1
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4OH+O2=HOC2H4O2 1.000000e+12 0.000 -1.100
818. HOC2H4O2 ⇔ CH2O + CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+5.9+7.7+8.6
Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified HOC2H4O2=CH2O+CH2O+OH 1.800000e+11 0.000 24.500
819. C2H4 + OH ⇔ C2H4OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+5.9+5.7+5.6
Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.385,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H4+OH=C2H4OH 2.410000e+11 0.000 -2.385
820. C2H5 + HO2 ⇔ CH3CH2O + OH Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
! Library reaction: Unclassified C2H5+HO2=CH3CH2O+OH 4.000000e+13 0.000 0.000

Model 2: Unique Reactions (905)


IndexReactionFamily
2. O2(2) + CH3(18) ⇔ CH3O2(36) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+4.4+3.8+3.4
log10(k(10 bar)/[mole,m,s]) +5.3+5.1+4.6+4.3
Chebyshev(coeffs=[[10.24,1.233,-0.2031,-0.001971],[-0.5675,0.6238,0.1058,-0.02218],[-0.4284,0.08344,0.06324,0.01065],[-0.149,-0.001564,0.009578,0.005769],[-0.04791,0.004586,-0.006411,0.0003648],[0.01197,-0.01467,-0.001285,-0.0001467]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -32.21
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -22.27
! Library reaction: Unclassified O2(2)+CH3(18)(+M)=CH3O2(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.024e+01 1.233e+00 -2.031e-01 -1.971e-03 / CHEB/ -5.675e-01 6.238e-01 1.058e-01 -2.218e-02 / CHEB/ -4.284e-01 8.344e-02 6.324e-02 1.065e-02 / CHEB/ -1.490e-01 -1.564e-03 9.578e-03 5.769e-03 / CHEB/ -4.791e-02 4.586e-03 -6.411e-03 3.648e-04 / CHEB/ 1.197e-02 -1.467e-02 -1.285e-03 -1.467e-04 /
7. H2O(3) + H2O(3) ⇔ H(6) + OH(8) + H2O(3) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.2-13.7-5.4-1.3
Arrhenius(A=(7.528e+25,'cm^3/(mol*s)'), n=-2.44, Ea=(120.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: Unclassified H2O(3)+H2O(3)=H(6)+OH(8)+H2O(3) 7.528000e+25 -2.440 120.200
14. H(6) + CH(5) ⇔ H2(9) + C(4) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.089e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.17
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = -21.87
! Library reaction: Unclassified H(6)+CH(5)=H2(9)+C(4) 1.089000e+14 0.000 0.000
15. H2(9) + CH(5) ⇔ CH3(18) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+6.5+6.1+5.8
log10(k(10 bar)/[mole,m,s]) +7.7+7.3+7.0+6.7
Troe(arrheniusHigh=Arrhenius(A=(5.13e+13,'cm^3/(mol*s)'), n=0.15, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.43e+22,'cm^6/(mol^2*s)'), n=-1.6, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.514, T3=(152,'K'), T1=(22800,'K'), T2=(10400,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0})
H298 (kcal/mol) = -107.34
S298 (cal/mol*K) = -28.61
G298 (kcal/mol) = -98.81
! Library reaction: Unclassified H2(9)+CH(5)(+M)=CH3(18)(+M) 5.130e+13 0.150 0.000 LOW/ 2.430e+22 -1.600 0.000 / TROE/ 5.140e-01 152 2.28e+04 1.04e+04 /
17. H(6) + C(4) ⇔ CH(5) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.9+4.5+4.3+4.1
log10(k(10 bar)/[mole,m,s]) +5.7+5.3+5.2+5.0
Chebyshev(coeffs=[[10.66,1.668,-0.1133,-0.0078],[-0.5142,0.1274,0.05913,0.0006856],[-0.1121,0.02429,0.003129,-0.003966],[-0.02545,-0.007105,-0.0009546,0.001798],[-0.01853,0.007078,0.0007604,-0.0006591],[-0.01145,0.00761,0.0006082,-0.001012]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -81.04
S298 (cal/mol*K) = -19.25
G298 (kcal/mol) = -75.30
! Library reaction: Unclassified H(6)+C(4)(+M)=CH(5)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.066e+01 1.668e+00 -1.133e-01 -7.800e-03 / CHEB/ -5.142e-01 1.274e-01 5.913e-02 6.856e-04 / CHEB/ -1.121e-01 2.429e-02 3.129e-03 -3.966e-03 / CHEB/ -2.545e-02 -7.105e-03 -9.546e-04 1.798e-03 / CHEB/ -1.853e-02 7.078e-03 7.604e-04 -6.591e-04 / CHEB/ -1.145e-02 7.610e-03 6.082e-04 -1.012e-03 /
19. OH(8) + CH3(18) ⇔ H2(9) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.1+6.1+6.1
Arrhenius(A=(2.735e+09,'cm^3/(mol*s)'), n=0.734, Ea=(-2.177,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.02
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -67.99
! Library reaction: Unclassified OH(8)+CH3(18)=H2(9)+CH2O(19) 2.735000e+09 0.734 -2.177
21. CH3O2(36) ⇔ OH(8) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+0.8+3.5+4.8
log10(k(10 bar)/[mole,m,s]) -7.0+1.8+4.5+5.8
Chebyshev(coeffs=[[-7.08,1.9,-0.06334,-0.02969],[13,0.1098,0.06797,0.0303],[-0.2714,-0.005989,-0.001943,0.0008439],[-0.0923,-0.005499,-0.0036,-0.001779],[-0.02139,0.0009796,0.0003214,-0.0001366],[0.02339,-0.002401,-0.001487,-0.0006657]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -20.08
S298 (cal/mol*K) = 34.21
G298 (kcal/mol) = -30.27
! Library reaction: Unclassified CH3O2(36)(+M)=OH(8)+CH2O(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.080e+00 1.900e+00 -6.334e-02 -2.969e-02 / CHEB/ 1.300e+01 1.098e-01 6.797e-02 3.030e-02 / CHEB/ -2.714e-01 -5.989e-03 -1.943e-03 8.439e-04 / CHEB/ -9.230e-02 -5.499e-03 -3.600e-03 -1.779e-03 / CHEB/ -2.139e-02 9.796e-04 3.214e-04 -1.366e-04 / CHEB/ 2.339e-02 -2.401e-03 -1.487e-03 -6.657e-04 /
22. HO2(12) + C(4) ⇔ O2(2) + CH(5) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+4.8+5.3+5.5
Arrhenius(A=(1.57027e+08,'cm^3/(mol*s)'), n=1.147, Ea=(4.006,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.88
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -32.60
! Library reaction: Unclassified HO2(12)+C(4)=O2(2)+CH(5) 1.570270e+08 1.147 4.006
33. O(7) + OH(8) ⇔ HO2(12) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.7+2.8+2.8+2.8
log10(k(10 bar)/[mole,m,s]) +3.7+3.8+3.8+3.8
Chebyshev(coeffs=[[8.705,1.999,-0.0003783,-0.0002099],[0.09638,0.0002107,0.0001466,8.135e-05],[-0.03536,6.206e-05,4.319e-05,2.397e-05],[-0.01905,9.245e-06,6.435e-06,3.574e-06],[-0.005078,-5.441e-06,-3.784e-06,-2.098e-06],[-0.006684,1.042e-06,7.255e-07,4.029e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -65.49
S298 (cal/mol*K) = -27.69
G298 (kcal/mol) = -57.24
! Library reaction: Unclassified O(7)+OH(8)(+M)=HO2(12)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.705e+00 1.999e+00 -3.783e-04 -2.099e-04 / CHEB/ 9.638e-02 2.107e-04 1.466e-04 8.135e-05 / CHEB/ -3.536e-02 6.206e-05 4.319e-05 2.397e-05 / CHEB/ -1.905e-02 9.245e-06 6.435e-06 3.574e-06 / CHEB/ -5.078e-03 -5.441e-06 -3.784e-06 -2.098e-06 / CHEB/ -6.684e-03 1.042e-06 7.255e-07 4.029e-07 /
41. CH3(18) + CH3O(26) ⇔ CH2O(19) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.98
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -82.32
! Library reaction: Unclassified CH3(18)+CH3O(26)=CH2O(19)+CH4(1) 2.400000e+13 0.000 0.000
42. CH3O2(36) ⇔ O(7) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.4-1.4+2.7+4.7
log10(k(10 bar)/[mole,m,s]) -13.4-0.4+3.7+5.7
Chebyshev(coeffs=[[-12.94,1.993,-0.004843,-0.002666],[19.21,0.007497,0.005184,0.002846],[-0.2758,-0.0006303,-0.0004278,-0.0002276],[-0.08438,-0.0002567,-0.0001786,-9.91e-05],[0.02518,0.0001432,9.799e-05,5.287e-05],[0.007994,-0.0002174,-0.0001503,-8.257e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 61.73
S298 (cal/mol*K) = 32.45
G298 (kcal/mol) = 52.06
! Library reaction: Unclassified CH3O2(36)(+M)=O(7)+CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.294e+01 1.993e+00 -4.843e-03 -2.666e-03 / CHEB/ 1.921e+01 7.497e-03 5.184e-03 2.846e-03 / CHEB/ -2.758e-01 -6.303e-04 -4.278e-04 -2.276e-04 / CHEB/ -8.438e-02 -2.567e-04 -1.786e-04 -9.910e-05 / CHEB/ 2.518e-02 1.432e-04 9.799e-05 5.287e-05 / CHEB/ 7.994e-03 -2.174e-04 -1.503e-04 -8.257e-05 /
44. O(7) + CH3(18) ⇔ CH3O(26) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+1.7+1.7+1.8
log10(k(10 bar)/[mole,m,s]) +2.8+2.7+2.7+2.8
Chebyshev(coeffs=[[7.765,1.999,-0.0004279,-0.0002367],[0.003181,0.0005232,0.0003629,0.0002003],[-0.02331,2.789e-05,1.96e-05,1.106e-05],[0.02193,-2.885e-05,-2e-05,-1.103e-05],[0.03321,-1.685e-05,-1.173e-05,-6.515e-06],[0.02663,-6.976e-06,-4.86e-06,-2.703e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -28.87
G298 (kcal/mol) = -81.01
! Library reaction: Unclassified O(7)+CH3(18)(+M)=CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.765e+00 1.999e+00 -4.279e-04 -2.367e-04 / CHEB/ 3.181e-03 5.232e-04 3.629e-04 2.003e-04 / CHEB/ -2.331e-02 2.789e-05 1.960e-05 1.106e-05 / CHEB/ 2.193e-02 -2.885e-05 -2.000e-05 -1.103e-05 / CHEB/ 3.321e-02 -1.685e-05 -1.173e-05 -6.515e-06 / CHEB/ 2.663e-02 -6.976e-06 -4.860e-06 -2.703e-06 /
48. OH(8) + C2H4(29) ⇔ CH2O(19) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+3.8+4.3+4.6
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2.06,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.44
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -13.12
! Library reaction: Unclassified OH(8)+C2H4(29)=CH2O(19)+CH3(18) 1.780000e+05 1.680 2.060
50. O(7) + C2H5(31) ⇔ OH(8) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(2.94e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -66.71
! Library reaction: Unclassified O(7)+C2H5(31)=OH(8)+C2H4(29) 2.940000e+13 0.000 0.000
52. CH3(18) + C2H5(31) ⇔ CH4(1) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -66.69
! Library reaction: Unclassified CH3(18)+C2H5(31)=CH4(1)+C2H4(29) 9.000000e+11 0.000 0.000
53. OH(8) + C2H5(31) ⇔ H2O(3) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -82.72
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -81.37
! Library reaction: Unclassified OH(8)+C2H5(31)=H2O(3)+C2H4(29) 7.230000e+13 0.000 0.000
58. CH(5) + C2H6(30) ⇔ CH3(18) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.077e+14,'cm^3/(mol*s)'), n=0, Ea=(-0.262,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.75
S298 (cal/mol*K) = 0.26
G298 (kcal/mol) = -74.83
! Library reaction: Unclassified CH(5)+C2H6(30)=CH3(18)+C2H4(29) 1.077000e+14 0.000 -0.262
62. C2H5(31) + C2H5(31) ⇔ C2H4(29) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -64.71
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -62.05
! Library reaction: Unclassified C2H5(31)+C2H5(31)=C2H4(29)+C2H6(30) 6.900000e+13 -0.350 0.000
65. CH3O(26) + C2H5(31) ⇔ CH2O(19) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.76
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -77.67
! Library reaction: Unclassified CH3O(26)+C2H5(31)=CH2O(19)+C2H6(30) 7.230000e+13 0.000 0.000
74. CH2O(19) + C2H5(31) ⇔ HCO(16) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5.86,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.45
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -11.86
! Library reaction: Unclassified CH2O(19)+C2H5(31)=HCO(16)+C2H6(30) 5.500000e+03 2.810 5.860
75. HCO(16) + CH3O(26) ⇔ CH2O(19) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0.356,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -67.31
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -65.81
! Library reaction: Unclassified HCO(16)+CH3O(26)=CH2O(19)+CH2O(19) 7.230000e+13 0.000 0.356
77. HCO(16) + C2H5(31) ⇔ CH2O(19) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0.411,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.26
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -50.18
! Library reaction: Unclassified HCO(16)+C2H5(31)=CH2O(19)+C2H4(29) 8.670000e+12 0.000 0.411
83. OH(8) + C(4) ⇔ H(6) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -154.41
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -152.94
! Library reaction: Unclassified OH(8)+C(4)=H(6)+CO(14) 5.000000e+13 0.000 0.000
84. O2(2) + C(4) ⇔ O(7) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.7+7.7+7.8
Arrhenius(A=(6.62e+13,'cm^3/(mol*s)'), n=0, Ea=(0.636,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -138.08
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -138.40
! Library reaction: Unclassified O2(2)+C(4)=O(7)+CO(14) 6.620000e+13 0.000 0.636
86. O2(2) + CH(5) ⇔ OH(8) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.3+6.6+6.9
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -159.84
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -159.36
! Library reaction: Unclassified O2(2)+CH(5)=OH(8)+CO(14) 1.840000e+08 1.430 1.200
87. O2(2) + CH(5) ⇔ O(7) + H(6) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.8+7.0
Arrhenius(A=(2.789e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -57.04
S298 (cal/mol*K) = 20.34
G298 (kcal/mol) = -63.10
! Library reaction: Unclassified O2(2)+CH(5)=O(7)+H(6)+CO(14) 2.789000e+08 1.430 1.200
88. O(7) + CH3(18) ⇔ H(6) + H2(9) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.384e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.83
S298 (cal/mol*K) = 21.00
G298 (kcal/mol) = -75.09
! Library reaction: Unclassified O(7)+CH3(18)=H(6)+H2(9)+CO(14) 2.384000e+13 0.000 0.000
91. HCO(16) + HCO(16) ⇔ CO(14) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -72.62
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -70.32
! Library reaction: Unclassified HCO(16)+HCO(16)=CO(14)+CH2O(19) 1.800000e+13 0.000 0.000
92. O2(2) + CH3O(26) ⇔ O(7) + CH3O2(36) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.9-6.1-1.7+0.5
log10(k(10 bar)/[mole,m,s]) -18.9-6.1-1.7+0.5
Chebyshev(coeffs=[[-11.13,-0.0002313,-0.000161,-8.936e-05],[18.85,0.0002241,0.0001559,8.655e-05],[0.1252,1.963e-05,1.367e-05,7.593e-06],[0.04391,-1.145e-05,-7.967e-06,-4.422e-06],[0.01705,-2.082e-05,-1.449e-05,-8.044e-06],[0.007119,-1.201e-06,-8.371e-07,-4.655e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 57.40
S298 (cal/mol*K) = -4.49
G298 (kcal/mol) = 58.74
! Library reaction: Unclassified O2(2)+CH3O(26)(+M)=O(7)+CH3O2(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.113e+01 -2.313e-04 -1.610e-04 -8.936e-05 / CHEB/ 1.885e+01 2.241e-04 1.559e-04 8.655e-05 / CHEB/ 1.252e-01 1.963e-05 1.367e-05 7.593e-06 / CHEB/ 4.391e-02 -1.145e-05 -7.967e-06 -4.422e-06 / CHEB/ 1.705e-02 -2.082e-05 -1.449e-05 -8.044e-06 / CHEB/ 7.119e-03 -1.201e-06 -8.371e-07 -4.655e-07 /
93. HCO(16) + C2H5(31) ⇔ CO(14) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.07
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = -82.18
! Library reaction: Unclassified HCO(16)+C2H5(31)=CO(14)+C2H6(30) 4.300000e+13 0.000 0.000
105. HO2(12) + HCO(16) ⇔ H2O2(13) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.12e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -71.83
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = -70.31
! Library reaction: Unclassified HO2(12)+HCO(16)=H2O2(13)+CO(14) 5.120000e+13 -0.000 0.000
106. H(6) + HO2(12) ⇔ H2O2(13) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.6+2.5+2.4+2.2
log10(k(10 bar)/[mole,m,s]) +3.6+3.5+3.4+3.2
Chebyshev(coeffs=[[8.533,2,-0.0002001,-0.000111],[-0.2455,0.0002991,0.0002081,0.0001155],[-0.08043,-5.522e-05,-3.841e-05,-2.13e-05],[-0.09583,5.238e-05,3.644e-05,2.021e-05],[0.01108,-5.567e-05,-3.873e-05,-2.149e-05],[-0.05706,5.622e-05,3.911e-05,2.17e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -87.52
S298 (cal/mol*K) = -26.12
G298 (kcal/mol) = -79.73
! Library reaction: Unclassified H(6)+HO2(12)(+M)=H2O2(13)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.533e+00 2.000e+00 -2.001e-04 -1.110e-04 / CHEB/ -2.455e-01 2.991e-04 2.081e-04 1.155e-04 / CHEB/ -8.043e-02 -5.522e-05 -3.841e-05 -2.130e-05 / CHEB/ -9.583e-02 5.238e-05 3.644e-05 2.021e-05 / CHEB/ 1.108e-02 -5.567e-05 -3.873e-05 -2.149e-05 / CHEB/ -5.706e-02 5.622e-05 3.911e-05 2.170e-05 /
107. HO2(12) + CH3O(26) ⇔ H2O2(13) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.3+7.3+7.3
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0.33,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.52
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -65.81
! Library reaction: Unclassified HO2(12)+CH3O(26)=H2O2(13)+CH2O(19) 2.409999e+13 0.000 0.330
109. C2H4(92) ⇔ C2H4(29) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.7+9.4+9.5+9.3
log10(k(10 bar)/[mole,m,s]) +9.7+10.4+10.5+10.4
Chebyshev(coeffs=[[8.744,2.005,-0.008705,-0.004834],[0.7808,0.02601,-0.005363,-0.003108],[-0.143,0.02844,-0.001224,-0.001006],[-0.1172,0.0258,0.0005747,-0.0001774],[-0.07961,0.02009,0.0007774,-0.0001482],[-0.03529,0.0136,0.0003357,-0.0003702]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -74.92
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -73.28
! Library reaction: Unclassified C2H4(92)(+M)=C2H4(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.744e+00 2.005e+00 -8.705e-03 -4.834e-03 / CHEB/ 7.808e-01 2.601e-02 -5.363e-03 -3.108e-03 / CHEB/ -1.430e-01 2.844e-02 -1.224e-03 -1.006e-03 / CHEB/ -1.172e-01 2.580e-02 5.747e-04 -1.774e-04 / CHEB/ -7.961e-02 2.009e-02 7.774e-04 -1.482e-04 / CHEB/ -3.529e-02 1.360e-02 3.357e-04 -3.702e-04 /
110. C2H4(29) ⇔ CH(5) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -57.6-22.2-10.9-5.5
log10(k(10 bar)/[mole,m,s]) -56.6-21.3-9.9-4.5
Chebyshev(coeffs=[[-53.23,1.966,-0.02299,-0.01236],[51.69,0.0232,0.01563,0.008212],[-0.4374,-0.0001867,-4.121e-05,5.731e-05],[-0.2228,-0.0003813,-0.0002558,-0.0001332],[-0.09984,1.703e-05,1.175e-05,6.445e-06],[-0.04314,-1.263e-05,-8.023e-06,-3.757e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 164.91
S298 (cal/mol*K) = 37.69
G298 (kcal/mol) = 153.68
! Library reaction: Unclassified C2H4(29)(+M)=CH(5)+CH3(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.323e+01 1.966e+00 -2.299e-02 -1.236e-02 / CHEB/ 5.169e+01 2.320e-02 1.563e-02 8.212e-03 / CHEB/ -4.374e-01 -1.867e-04 -4.121e-05 5.731e-05 / CHEB/ -2.228e-01 -3.813e-04 -2.558e-04 -1.332e-04 / CHEB/ -9.984e-02 1.703e-05 1.175e-05 6.445e-06 / CHEB/ -4.314e-02 -1.263e-05 -8.023e-06 -3.757e-06 /
111. C2H4(92) ⇔ CH(5) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.5-7.6-1.0+2.1
log10(k(10 bar)/[mole,m,s]) -26.5-6.6-0.0+3.1
Chebyshev(coeffs=[[-24.78,1.995,-0.003149,-0.00174],[28.88,-0.002645,-0.001833,-0.00101],[0.02765,-0.001747,-0.00121,-0.0006664],[-0.08842,-0.0005097,-0.0003521,-0.0001931],[-0.06827,6.471e-05,4.566e-05,2.592e-05],[-0.02447,0.0001397,9.708e-05,5.377e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 89.99
S298 (cal/mol*K) = 32.20
G298 (kcal/mol) = 80.40
! Library reaction: Unclassified C2H4(92)(+M)=CH(5)+CH3(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.478e+01 1.995e+00 -3.149e-03 -1.740e-03 / CHEB/ 2.888e+01 -2.645e-03 -1.833e-03 -1.010e-03 / CHEB/ 2.765e-02 -1.747e-03 -1.210e-03 -6.664e-04 / CHEB/ -8.842e-02 -5.097e-04 -3.521e-04 -1.931e-04 / CHEB/ -6.827e-02 6.471e-05 4.566e-05 2.592e-05 / CHEB/ -2.447e-02 1.397e-04 9.708e-05 5.377e-05 /
112. CH2O(19) + C2H3(28) ⇔ HCO(16) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5.862,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.14
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -21.51
! Library reaction: Unclassified CH2O(19)+C2H3(28)=HCO(16)+C2H4(29) 5.400000e+03 2.810 5.862
114. OH(8) + C2H3(28) ⇔ HCO(16) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -34.58
S298 (cal/mol*K) = 0.16
G298 (kcal/mol) = -34.63
! Library reaction: Unclassified OH(8)+C2H3(28)=HCO(16)+CH3(18) 6.000000e+12 0.000 0.000
121. CH3O(26) + C2H3(28) ⇔ CH2O(19) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.45
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -87.32
! Library reaction: Unclassified CH3O(26)+C2H3(28)=CH2O(19)+C2H4(29) 7.230000e+13 0.000 0.000
122. C2H3(28) + C2H5(31) ⇔ C2H4(29) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.40
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -71.69
! Library reaction: Unclassified C2H3(28)+C2H5(31)=C2H4(29)+C2H4(29) 4.560000e+14 -0.700 0.000
126. C2H3(28) + C2H6(30) ⇔ C2H4(29) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+3.9+5.0+5.7
Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(3.5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -9.69
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -9.65
! Library reaction: Unclassified C2H3(28)+C2H6(30)=C2H4(29)+C2H5(31) 1.080000e-03 4.550 3.500
127. H(6) + C2H3(28) ⇔ C2H4(92) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+6.1+5.9+5.5
log10(k(10 bar)/[mole,m,s]) +5.9+6.4+6.4+6.2
Chebyshev(coeffs=[[11.67,0.5652,-0.1048,0.01003],[-0.07054,0.7034,-0.04394,-0.01976],[-0.1568,0.3004,0.02818,-0.01122],[-0.1723,0.0964,0.02558,0.0009443],[-0.1144,0.02087,0.01062,0.003062],[-0.04836,0.0003665,0.002343,0.001443]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -35.52
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = -27.96
! Library reaction: Unclassified H(6)+C2H3(28)(+M)=C2H4(92)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.167e+01 5.652e-01 -1.048e-01 1.003e-02 / CHEB/ -7.054e-02 7.034e-01 -4.394e-02 -1.976e-02 / CHEB/ -1.568e-01 3.004e-01 2.818e-02 -1.122e-02 / CHEB/ -1.723e-01 9.640e-02 2.558e-02 9.443e-04 / CHEB/ -1.144e-01 2.087e-02 1.062e-02 3.062e-03 / CHEB/ -4.836e-02 3.665e-04 2.343e-03 1.443e-03 /
128. C(4) + CH3(18) ⇔ H(6) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.75
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -97.82
! Library reaction: Unclassified C(4)+CH3(18)=H(6)+C2H2(22) 5.000000e+13 0.000 0.000
135. O(7) + C2H3(28) ⇔ OH(8) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.5
Arrhenius(A=(1.1045e+10,'cm^3/(mol*s)'), n=1.067, Ea=(0.521,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -67.05
S298 (cal/mol*K) = -2.36
G298 (kcal/mol) = -66.34
! Library reaction: Unclassified O(7)+C2H3(28)=OH(8)+C2H2(22) 1.104502e+10 1.067 0.521
136. HCO(16) + C2H3(28) ⇔ CH2O(19) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.7+6.7+6.7
Arrhenius(A=(5.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0.392,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -9.15
G298 (kcal/mol) = -49.82
! Library reaction: Unclassified HCO(16)+C2H3(28)=CH2O(19)+C2H2(22) 5.780000e+12 0.000 0.392
138. C2H3(28) + C2H5(31) ⇔ C2H2(22) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.5+6.5
Arrhenius(A=(1.7146e+13,'cm^3/(mol*s)'), n=-0.225, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -64.99
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = -61.68
! Library reaction: Unclassified C2H3(28)+C2H5(31)=C2H2(22)+C2H6(30) 1.714596e+13 -0.225 0.000
139. HO2(12) + C2H3(28) ⇔ H2O2(13) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.1+7.5+7.7
Arrhenius(A=(2.49528e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -51.76
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -49.81
! Library reaction: Unclassified HO2(12)+C2H3(28)=H2O2(13)+C2H2(22) 2.495280e+07 1.910 0.000
140. CH2O(19) + C2H(21) ⇔ HCO(16) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.9+5.8+6.4
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5.862,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -45.03
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -44.54
! Library reaction: Unclassified CH2O(19)+C2H(21)=HCO(16)+C2H2(22) 5.400000e+03 2.810 5.862
146. O2(2) + C2H2(22) ⇔ HO2(12) + C2H(21) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.2-10.9-4.8-1.8
Arrhenius(A=(2.42e+13,'cm^3/(mol*s)'), n=0, Ea=(83.804,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 84.17
S298 (cal/mol*K) = 8.69
G298 (kcal/mol) = 81.58
! Library reaction: Unclassified O2(2)+C2H2(22)=HO2(12)+C2H(21) 2.420000e+13 0.000 83.804
147. H2O2(13) + C2H(21) ⇔ HO2(12) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+7.2+6.4+5.9
Arrhenius(A=(3.19346e+26,'cm^3/(mol*s)'), n=-4.434, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -45.81
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = -44.54
! Library reaction: Unclassified H2O2(13)+C2H(21)=HO2(12)+C2H2(22) 3.193460e+26 -4.434 0.000
148. CH3O(26) + C2H(21) ⇔ CH2O(19) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -112.34
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -110.35
! Library reaction: Unclassified CH3O(26)+C2H(21)=CH2O(19)+C2H2(22) 7.230000e+13 0.000 0.000
150. C2H(21) + C2H6(30) ⇔ C2H2(22) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = 0.33
G298 (kcal/mol) = -32.68
! Library reaction: Unclassified C2H(21)+C2H6(30)=C2H2(22)+C2H5(31) 3.612000e+12 0.000 0.000
151. C2H(21) + C2H5(31) ⇔ C2H2(22) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.29
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -94.72
! Library reaction: Unclassified C2H(21)+C2H5(31)=C2H2(22)+C2H4(29) 1.083000e+13 0.000 0.000
152. HCO(16) + C2H(21) ⇔ CO(14) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.92257e+13,'cm^3/(mol*s)'), n=-0.002, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -117.65
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -114.86
! Library reaction: Unclassified HCO(16)+C2H(21)=CO(14)+C2H2(22) 7.922570e+13 -0.002 0.000
153. C2H(21) + C2H4(29) ⇔ C2H2(22) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.1+6.2
Arrhenius(A=(9.86244e+08,'cm^3/(mol*s)'), n=0.967, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.89
S298 (cal/mol*K) = 0.47
G298 (kcal/mol) = -23.03
! Library reaction: Unclassified C2H(21)+C2H4(29)=C2H2(22)+C2H3(28) 9.862440e+08 0.967 0.000
154. C2H(21) + C2H3(28) ⇔ C2H2(22) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.22e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.57
S298 (cal/mol*K) = -10.78
G298 (kcal/mol) = -94.36
! Library reaction: Unclassified C2H(21)+C2H3(28)=C2H2(22)+C2H2(22) 7.220000e+12 -0.000 0.000
157. O(7) + CH2(S)(24) ⇔ H(6) + H(6) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.21
S298 (cal/mol*K) = 18.35
G298 (kcal/mol) = -89.68
! Library reaction: Unclassified O(7)+CH2(S)(24)=H(6)+H(6)+CO(14) 3.000000e+13 0.000 0.000
160. H2O(3) + CH2(S)(24) ⇔ H2(9) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.7+5.4+5.1
Arrhenius(A=(6.67e+21,'cm^3/(mol*s)'), n=-3.134, Ea=(3.3,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.84
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -68.82
! Library reaction: Unclassified H2O(3)+CH2(S)(24)=H2(9)+CH2O(19) 6.670000e+21 -3.134 3.300
161. H2O2(13) + CH2(S)(24) ⇔ OH(8) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(1.29e+14,'cm^3/(mol*s)'), n=-0.138, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.18
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = -55.80
! Library reaction: Unclassified H2O2(13)+CH2(S)(24)=OH(8)+CH3O(26) 1.290000e+14 -0.138 0.000
162. CH2(S)(24) + CH2O(19) ⇔ HCO(16) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.2+7.2+7.2
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.28
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = -32.02
! Library reaction: Unclassified CH2(S)(24)+CH2O(19)=HCO(16)+CH3(18) 1.330000e+13 0.000 -0.550
168. H2(9) + CH2(S)(24) ⇔ CH4(1) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.0+3.4+3.4+3.3
log10(k(10 bar)/[mole,m,s]) +4.0+4.4+4.4+4.3
Chebyshev(coeffs=[[8.966,1.966,-0.02308,-0.01233],[0.4656,0.01987,0.01342,0.007086],[-0.06398,0.004732,0.003239,0.001748],[-0.06327,0.001593,0.001088,0.0005862],[-0.03574,0.0003241,0.0002255,0.0001251],[-0.018,3.387e-05,2.521e-05,1.548e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -120.36
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Library reaction: Unclassified H2(9)+CH2(S)(24)(+M)=CH4(1)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.966e+00 1.966e+00 -2.308e-02 -1.233e-02 / CHEB/ 4.656e-01 1.987e-02 1.342e-02 7.086e-03 / CHEB/ -6.398e-02 4.732e-03 3.239e-03 1.748e-03 / CHEB/ -6.327e-02 1.593e-03 1.088e-03 5.862e-04 / CHEB/ -3.574e-02 3.241e-04 2.255e-04 1.251e-04 / CHEB/ -1.800e-02 3.387e-05 2.521e-05 1.548e-05 /
169. O2(2) + CH3(18) ⇔ HO2(12) + CH2(S)(24) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.7-10.4-4.8-1.9
log10(k(10 bar)/[mole,m,s]) -26.7-10.4-4.8-1.9
Chebyshev(coeffs=[[-18.3,-0.000452,-0.0003145,-0.0001745],[23.8,0.0004809,0.0003346,0.0001857],[0.2516,-4.697e-05,-3.264e-05,-1.808e-05],[0.09925,-1.564e-05,-1.089e-05,-6.044e-06],[0.03444,1.447e-05,1.006e-05,5.579e-06],[0.01176,-1.599e-05,-1.113e-05,-6.175e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 70.42
S298 (cal/mol*K) = 4.56
G298 (kcal/mol) = 69.06
! Library reaction: Unclassified O2(2)+CH3(18)(+M)=HO2(12)+CH2(S)(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.830e+01 -4.520e-04 -3.145e-04 -1.745e-04 / CHEB/ 2.380e+01 4.809e-04 3.346e-04 1.857e-04 / CHEB/ 2.516e-01 -4.697e-05 -3.264e-05 -1.808e-05 / CHEB/ 9.925e-02 -1.564e-05 -1.089e-05 -6.044e-06 / CHEB/ 3.444e-02 1.447e-05 1.006e-05 5.579e-06 / CHEB/ 1.176e-02 -1.599e-05 -1.113e-05 -6.175e-06 /
170. CH3O2(36) ⇔ HO2(12) + CH2(S)(24) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.4-13.8-6.3-2.5
log10(k(10 bar)/[mole,m,s]) -35.4-12.8-5.3-1.5
Chebyshev(coeffs=[[-33.41,2,-0.0003177,-0.0001763],[33.21,0.0004791,0.0003333,0.000185],[0.004513,-4.666e-05,-3.243e-05,-1.797e-05],[0.007966,-1.522e-05,-1.059e-05,-5.881e-06],[0.006618,1.458e-05,1.014e-05,5.622e-06],[0.033,-1.632e-05,-1.135e-05,-6.3e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 102.63
S298 (cal/mol*K) = 37.92
G298 (kcal/mol) = 91.33
! Library reaction: Unclassified CH3O2(36)(+M)=HO2(12)+CH2(S)(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.341e+01 2.000e+00 -3.177e-04 -1.763e-04 / CHEB/ 3.321e+01 4.791e-04 3.333e-04 1.850e-04 / CHEB/ 4.513e-03 -4.666e-05 -3.243e-05 -1.797e-05 / CHEB/ 7.966e-03 -1.522e-05 -1.059e-05 -5.881e-06 / CHEB/ 6.618e-03 1.458e-05 1.014e-05 5.622e-06 / CHEB/ 3.300e-02 -1.632e-05 -1.135e-05 -6.300e-06 /
171. CH2(S)(24) + CH3(18) ⇔ CH(5) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+4.0+5.1+5.8
Arrhenius(A=(0.01036,'cm^3/(mol*s)'), n=4.34, Ea=(4.906,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.02
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -12.02
! Library reaction: Unclassified CH2(S)(24)+CH3(18)=CH(5)+CH4(1) 1.036000e-02 4.340 4.906
172. O2(2) + C2H5(31) ⇔ CH2(S)(24) + CH3O2(36) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.7-15.9-8.9-5.4
log10(k(10 bar)/[mole,m,s]) -36.7-15.9-8.9-5.4
Chebyshev(coeffs=[[-27.79,-0.000722,-0.0005023,-0.0002787],[30.32,-0.0003762,-0.0002616,-0.000145],[0.1641,-9.783e-05,-6.793e-05,-3.757e-05],[0.01883,-0.0001178,-8.184e-05,-4.531e-05],[-0.01277,-0.0001155,-8.025e-05,-4.445e-05],[-0.01257,-6.665e-05,-4.631e-05,-2.564e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 76.79
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = 76.75
! Library reaction: Unclassified O2(2)+C2H5(31)(+M)=CH2(S)(24)+CH3O2(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.779e+01 -7.220e-04 -5.023e-04 -2.787e-04 / CHEB/ 3.032e+01 -3.762e-04 -2.616e-04 -1.450e-04 / CHEB/ 1.641e-01 -9.783e-05 -6.793e-05 -3.757e-05 / CHEB/ 1.883e-02 -1.178e-04 -8.184e-05 -4.531e-05 / CHEB/ -1.277e-02 -1.155e-04 -8.025e-05 -4.445e-05 / CHEB/ -1.257e-02 -6.665e-05 -4.631e-05 -2.564e-05 /
173. HO2(12) + C2H4(29) ⇔ CH2(S)(24) + CH3O2(36) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.9-19.5-11.0-6.7
log10(k(10 bar)/[mole,m,s]) -43.9-19.5-11.0-6.7
Chebyshev(coeffs=[[-34.31,-0.0007087,-0.000493,-0.0002736],[35.65,-0.000353,-0.0002454,-0.000136],[0.4555,-8.055e-05,-5.592e-05,-3.092e-05],[0.1208,-0.0001058,-7.35e-05,-4.07e-05],[0.02705,-0.0001074,-7.465e-05,-4.135e-05],[0.003208,-6.152e-05,-4.275e-05,-2.367e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 89.91
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = 89.89
! Library reaction: Unclassified HO2(12)+C2H4(29)(+M)=CH2(S)(24)+CH3O2(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.431e+01 -7.087e-04 -4.930e-04 -2.736e-04 / CHEB/ 3.565e+01 -3.530e-04 -2.454e-04 -1.360e-04 / CHEB/ 4.555e-01 -8.055e-05 -5.592e-05 -3.092e-05 / CHEB/ 1.208e-01 -1.058e-04 -7.350e-05 -4.070e-05 / CHEB/ 2.705e-02 -1.074e-04 -7.465e-05 -4.135e-05 / CHEB/ 3.208e-03 -6.152e-05 -4.275e-05 -2.367e-05 /
174. CH2(S)(24) + CH4(1) ⇔ H(6) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.4+2.3+3.5+4.3
log10(k(10 bar)/[mole,m,s]) -0.8+2.2+3.5+4.3
Chebyshev(coeffs=[[6.109,-0.4761,-0.2058,-0.03283],[4.025,0.469,0.1755,0.005353],[0.5149,0.05077,0.04742,0.02569],[0.1468,-0.02379,-0.00461,0.006586],[0.03916,-0.01922,-0.01032,-0.002483],[0.01166,-0.006354,-0.005007,-0.00293]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -2.77
! Library reaction: Unclassified CH2(S)(24)+CH4(1)(+M)=H(6)+C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.109e+00 -4.761e-01 -2.058e-01 -3.283e-02 / CHEB/ 4.025e+00 4.690e-01 1.755e-01 5.353e-03 / CHEB/ 5.149e-01 5.077e-02 4.742e-02 2.569e-02 / CHEB/ 1.468e-01 -2.379e-02 -4.610e-03 6.586e-03 / CHEB/ 3.916e-02 -1.922e-02 -1.032e-02 -2.483e-03 / CHEB/ 1.166e-02 -6.354e-03 -5.007e-03 -2.930e-03 /
175. CH2(S)(24) + CH4(1) ⇔ C2H6(30) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.1+1.9+2.2+2.2
log10(k(10 bar)/[mole,m,s]) +0.7+2.7+3.1+3.2
Chebyshev(coeffs=[[6.005,1.43,-0.2389,-0.03303],[2.524,0.4506,0.1501,-0.01011],[-0.1574,0.09634,0.0619,0.02097],[-0.1298,0.01321,0.01501,0.01138],[-0.07116,-0.006172,-0.0002299,0.00318],[-0.03316,-0.006756,-0.003069,-0.0001782]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -104.77
S298 (cal/mol*K) = -34.89
G298 (kcal/mol) = -94.37
! Library reaction: Unclassified CH2(S)(24)+CH4(1)(+M)=C2H6(30)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.005e+00 1.430e+00 -2.389e-01 -3.303e-02 / CHEB/ 2.524e+00 4.506e-01 1.501e-01 -1.011e-02 / CHEB/ -1.574e-01 9.634e-02 6.190e-02 2.097e-02 / CHEB/ -1.298e-01 1.321e-02 1.501e-02 1.138e-02 / CHEB/ -7.116e-02 -6.172e-03 -2.299e-04 3.180e-03 / CHEB/ -3.316e-02 -6.756e-03 -3.069e-03 -1.782e-04 /
176. CH3(18) + C2H4(29) ⇔ CH2(S)(24) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.7-10.9-4.5-1.4
log10(k(10 bar)/[mole,m,s]) -30.7-11.0-4.5-1.4
Chebyshev(coeffs=[[-21.95,-0.001364,-0.0009485,-0.0005254],[28.54,-0.001593,-0.001107,-0.0006129],[0.03469,-0.0001277,-8.833e-05,-4.854e-05],[-0.1011,0.0003998,0.0002779,0.000154],[-0.05999,0.0002313,0.0001606,8.879e-05],[-0.01025,-2.996e-05,-2.091e-05,-1.166e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 83.54
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = 82.20
! Library reaction: Unclassified CH3(18)+C2H4(29)(+M)=CH2(S)(24)+C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.195e+01 -1.364e-03 -9.485e-04 -5.254e-04 / CHEB/ 2.854e+01 -1.593e-03 -1.107e-03 -6.129e-04 / CHEB/ 3.469e-02 -1.277e-04 -8.833e-05 -4.854e-05 / CHEB/ -1.011e-01 3.998e-04 2.779e-04 1.540e-04 / CHEB/ -5.999e-02 2.313e-04 1.606e-04 8.879e-05 / CHEB/ -1.025e-02 -2.996e-05 -2.091e-05 -1.166e-05 /
177. CH3(18) + C2H2(22) ⇔ CH2(S)(24) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.2-10.8-4.7-1.8
log10(k(10 bar)/[mole,m,s]) -29.2-10.8-4.7-1.8
Chebyshev(coeffs=[[-20.79,-0.001365,-0.0009488,-0.0005256],[26.95,0.001225,0.000851,0.000471],[-0.1039,3.556e-05,2.502e-05,1.413e-05],[-0.04126,-0.0001044,-7.251e-05,-4.014e-05],[-0.01513,-6.171e-05,-4.295e-05,-2.384e-05],[-0.005896,-1.178e-05,-8.225e-06,-4.59e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 83.82
S298 (cal/mol*K) = 6.66
G298 (kcal/mol) = 81.84
! Library reaction: Unclassified CH3(18)+C2H2(22)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.079e+01 -1.365e-03 -9.488e-04 -5.256e-04 / CHEB/ 2.695e+01 1.225e-03 8.510e-04 4.710e-04 / CHEB/ -1.039e-01 3.556e-05 2.502e-05 1.413e-05 / CHEB/ -4.126e-02 -1.044e-04 -7.251e-05 -4.014e-05 / CHEB/ -1.513e-02 -6.171e-05 -4.295e-05 -2.384e-05 / CHEB/ -5.896e-03 -1.178e-05 -8.225e-06 -4.590e-06 /
178. HO2(12) + CH(5) ⇔ O2(2) + CH2(S)(24) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.6+5.8+5.8
Arrhenius(A=(3.3656e+10,'cm^3/(mol*s)'), n=0.414, Ea=(0.576,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -42.80
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -41.52
! Library reaction: Unclassified HO2(12)+CH(5)=O2(2)+CH2(S)(24) 3.365600e+10 0.414 0.576
179. CH(5) + HCO(16) ⇔ CO(14) + CH2(S)(24) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.5+7.5
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0.652,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.28
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -74.80
! Library reaction: Unclassified CH(5)+HCO(16)=CO(14)+CH2(S)(24) 4.000000e+13 0.000 0.652
180. H(6) + CH(5) ⇔ CH2(S)(24) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+5.2+4.9+4.6
log10(k(10 bar)/[mole,m,s]) +6.5+6.1+5.8+5.5
Chebyshev(coeffs=[[11.3,1.746,-0.1174,-0.02516],[-0.5631,0.1594,0.07199,0.0132],[-0.2407,0.01369,0.007603,0.002594],[-0.09568,0.006855,0.002159,-6.245e-05],[-0.03905,0.001317,0.0004139,0.0001182],[-0.01099,-0.005383,-0.000473,0.001024]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -91.96
S298 (cal/mol*K) = -25.97
G298 (kcal/mol) = -84.22
! Library reaction: Unclassified H(6)+CH(5)(+M)=CH2(S)(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.130e+01 1.746e+00 -1.174e-01 -2.516e-02 / CHEB/ -5.631e-01 1.594e-01 7.199e-02 1.320e-02 / CHEB/ -2.407e-01 1.369e-02 7.603e-03 2.594e-03 / CHEB/ -9.568e-02 6.855e-03 2.159e-03 -6.245e-05 / CHEB/ -3.905e-02 1.317e-03 4.139e-04 1.182e-04 / CHEB/ -1.099e-02 -5.383e-03 -4.730e-04 1.024e-03 /
182. O(7) + CH2(T)(17) ⇔ H(6) + H(6) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.23
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -80.27
! Library reaction: Unclassified O(7)+CH2(T)(17)=H(6)+H(6)+CO(14) 8.000000e+13 0.000 0.000
187. O2(2) + CH2(T)(17) ⇔ H(6) + OH(8) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.2+6.3+6.3
Arrhenius(A=(2.643e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = 22.92
G298 (kcal/mol) = -65.73
! Library reaction: Unclassified O2(2)+CH2(T)(17)=H(6)+OH(8)+CO(14) 2.643000e+12 0.000 1.000
188. O2(2) + CH2(T)(17) ⇔ O(7) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.08
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -58.63
! Library reaction: Unclassified O2(2)+CH2(T)(17)=O(7)+CH2O(19) 1.600000e+12 0.000 1.000
189. O2(2) + CH2(T)(17) ⇔ H2O(3) + CO(14) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.5+5.6+5.6
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -177.66
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -176.66
! Library reaction: Unclassified O2(2)+CH2(T)(17)=H2O(3)+CO(14) 5.200000e+11 0.000 1.000
190. C(4) + CH2(T)(17) ⇔ H(6) + C2H(21) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -77.03
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -75.89
! Library reaction: Unclassified C(4)+CH2(T)(17)=H(6)+C2H(21) 5.000000e+13 0.000 0.000
192. CH2(T)(17) + CH2(T)(17) ⇔ H(6) + H(6) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.9+6.7+7.1
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10.989,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.37
S298 (cal/mol*K) = 9.58
G298 (kcal/mol) = -31.23
! Library reaction: Unclassified CH2(T)(17)+CH2(T)(17)=H(6)+H(6)+C2H2(22) 2.000000e+14 0.000 10.989
194. O2(2) + CH2(S)(24) ⇔ O2(2) + CH2(T)(17) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.13e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
! Library reaction: Unclassified O2(2)+CH2(S)(24)=O2(2)+CH2(T)(17) 3.130000e+13 0.000 0.000
197. CH2(T)(17) + CH2O(19) ⇔ HCO(16) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+5.3+6.1+6.6
Arrhenius(A=(0.074,'cm^3/(mol*s)'), n=4.21, Ea=(1.12,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -22.61
! Library reaction: Unclassified CH2(T)(17)+CH2O(19)=HCO(16)+CH3(18) 7.400000e-02 4.210 1.120
203. HO2(12) + CH2(T)(17) ⇔ O2(2) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.6+5.8+6.0
Arrhenius(A=(1.57027e+08,'cm^3/(mol*s)'), n=1.147, Ea=(0.247,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.44
S298 (cal/mol*K) = -6.00
G298 (kcal/mol) = -59.65
! Library reaction: Unclassified HO2(12)+CH2(T)(17)=O2(2)+CH3(18) 1.570270e+08 1.147 0.247
204. H2O2(13) + CH2(T)(17) ⇔ HO2(12) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+5.1+5.5
Arrhenius(A=(28.8,'cm^3/(mol*s)'), n=3.1, Ea=(1.569,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.08
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -22.62
! Library reaction: Unclassified H2O2(13)+CH2(T)(17)=HO2(12)+CH3(18) 2.880000e+01 3.100 1.569
206. CH2(T)(17) + CH3O(26) ⇔ CH2O(19) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.4+6.7+6.9
Arrhenius(A=(6.05025e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -88.42
! Library reaction: Unclassified CH2(T)(17)+CH3O(26)=CH2O(19)+CH3(18) 6.050250e+07 1.538 0.000
207. OH(8) + CH2(T)(17) ⇔ O(7) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.4+5.9+6.3
Arrhenius(A=(317630,'cm^3/(mol*s)'), n=2.14, Ea=(2.594,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -6.08
! Library reaction: Unclassified OH(8)+CH2(T)(17)=O(7)+CH3(18) 3.176300e+05 2.140 2.594
208. CH2(T)(17) + C2H6(30) ⇔ CH3(18) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+4.1+5.3+6.0
Arrhenius(A=(17.1736,'cm^3/(mol*s)'), n=3.527, Ea=(7.727,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -9.85
S298 (cal/mol*K) = 3.02
G298 (kcal/mol) = -10.75
! Library reaction: Unclassified CH2(T)(17)+C2H6(30)=CH3(18)+C2H5(31) 1.717356e+01 3.527 7.727
209. CH2(T)(17) + CH3(18) ⇔ C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.9+3.6+3.4+3.4
log10(k(10 bar)/[mole,m,s]) +4.9+4.6+4.4+4.4
Chebyshev(coeffs=[[9.749,1.996,-0.00309,-0.001708],[-0.2985,0.003228,0.002239,0.001235],[-0.128,0.0004676,0.0003256,0.0001809],[-0.02038,-0.0001487,-0.0001028,-5.646e-05],[0.02109,-0.0001815,-0.000126,-6.966e-05],[0.02706,-8.504e-05,-5.92e-05,-3.288e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -100.01
S298 (cal/mol*K) = -34.93
G298 (kcal/mol) = -89.60
! Library reaction: Unclassified CH2(T)(17)+CH3(18)(+M)=C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.749e+00 1.996e+00 -3.090e-03 -1.708e-03 / CHEB/ -2.985e-01 3.228e-03 2.239e-03 1.235e-03 / CHEB/ -1.280e-01 4.676e-04 3.256e-04 1.809e-04 / CHEB/ -2.038e-02 -1.487e-04 -1.028e-04 -5.646e-05 / CHEB/ 2.109e-02 -1.815e-04 -1.260e-04 -6.966e-05 / CHEB/ 2.706e-02 -8.504e-05 -5.920e-05 -3.288e-05 /
210. CH2(T)(17) + C2H5(31) ⇔ CH3(18) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -72.79
! Library reaction: Unclassified CH2(T)(17)+C2H5(31)=CH3(18)+C2H4(29) 9.030000e+13 0.000 0.000
211. HCO(16) + CH2(T)(17) ⇔ CO(14) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -94.92
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = -92.93
! Library reaction: Unclassified HCO(16)+CH2(T)(17)=CO(14)+CH3(18) 4.000000e+13 0.000 0.000
212. CH3(18) + C2H4(29) ⇔ CH2(T)(17) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.8-7.9-2.1+0.7
log10(k(10 bar)/[mole,m,s]) -25.8-8.0-2.1+0.7
Chebyshev(coeffs=[[-17.29,-0.002049,-0.001423,-0.0007875],[25.77,-0.002178,-0.001512,-0.0008359],[0.05816,0.0001392,9.732e-05,5.443e-05],[-0.08978,0.0007932,0.0005505,0.0003043],[-0.05197,0.0003603,0.0002496,0.0001374],[-0.005622,-0.0001017,-7.079e-05,-3.931e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 74.56
S298 (cal/mol*K) = 5.93
G298 (kcal/mol) = 72.79
! Library reaction: Unclassified CH3(18)+C2H4(29)(+M)=CH2(T)(17)+C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.729e+01 -2.049e-03 -1.423e-03 -7.875e-04 / CHEB/ 2.577e+01 -2.178e-03 -1.512e-03 -8.359e-04 / CHEB/ 5.816e-02 1.392e-04 9.732e-05 5.443e-05 / CHEB/ -8.978e-02 7.932e-04 5.505e-04 3.043e-04 / CHEB/ -5.197e-02 3.603e-04 2.496e-04 1.374e-04 / CHEB/ -5.622e-03 -1.017e-04 -7.079e-05 -3.931e-05 /
213. CH2(T)(17) + C2H4(29) ⇔ CH3(18) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.2+4.6+5.4
Arrhenius(A=(5.50544,'cm^3/(mol*s)'), n=3.589, Ea=(10.572,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -0.16
S298 (cal/mol*K) = 3.16
G298 (kcal/mol) = -1.10
! Library reaction: Unclassified CH2(T)(17)+C2H4(29)=CH3(18)+C2H3(28) 5.505440e+00 3.589 10.572
214. CH2(T)(17) + C2H3(28) ⇔ CH3(18) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.84
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -72.43
! Library reaction: Unclassified CH2(T)(17)+C2H3(28)=CH3(18)+C2H2(22) 6.020000e+13 -0.000 0.000
215. CH3(18) + C2H(21) ⇔ CH2(T)(17) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(1.359e+12,'cm^3/(mol*s)'), n=-0, Ea=(1.225,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -22.73
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -21.93
! Library reaction: Unclassified CH3(18)+C2H(21)=CH2(T)(17)+C2H2(22) 1.359000e+12 -0.000 1.225
216. OH(8) + CH(5) ⇔ H2O(3) + C(4) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+6.7+6.9
Arrhenius(A=(8.5421e+15,'cm^3/(mol*s)'), n=-0.744, Ea=(5.652,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.72
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -35.62
! Library reaction: Unclassified OH(8)+CH(5)=H2O(3)+C(4) 8.542100e+15 -0.744 5.652
217. OH(8) + CH2(S)(24) ⇔ H2O(3) + CH(5) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+6.1+6.6+6.8
Arrhenius(A=(1.70842e+16,'cm^3/(mol*s)'), n=-0.744, Ea=(8.624,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -26.80
S298 (cal/mol*K) = -0.33
G298 (kcal/mol) = -26.70
! Library reaction: Unclassified OH(8)+CH2(S)(24)=H2O(3)+CH(5) 1.708420e+16 -0.744 8.624
218. C(4) + HCO(16) ⇔ CO(14) + CH(5) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.3+7.4+7.4
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1.599,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = 1.77
G298 (kcal/mol) = -65.88
! Library reaction: Unclassified C(4)+HCO(16)=CO(14)+CH(5) 4.000000e+13 0.000 1.599
219. O2(2) + CH2(T)(17) ⇔ C1OO1(207) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.2+0.9+1.1+1.3
log10(k(10 bar)/[mole,m,s]) +2.2+1.9+2.1+2.4
Chebyshev(coeffs=[[7.194,1.998,-0.001504,-0.0008339],[-0.003001,0.001236,0.0008591,0.0004756],[0.127,0.0001348,9.396e-05,5.227e-05],[0.1572,1.377e-05,9.595e-06,5.338e-06],[0.07404,-9.8e-06,-6.802e-06,-3.759e-06],[0.031,1.429e-05,9.929e-06,5.499e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = -43.29
G298 (kcal/mol) = -82.39
! Library reaction: Unclassified O2(2)+CH2(T)(17)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.194e+00 1.998e+00 -1.504e-03 -8.339e-04 / CHEB/ -3.001e-03 1.236e-03 8.591e-04 4.756e-04 / CHEB/ 1.270e-01 1.348e-04 9.396e-05 5.227e-05 / CHEB/ 1.572e-01 1.377e-05 9.595e-06 5.338e-06 / CHEB/ 7.404e-02 -9.800e-06 -6.802e-06 -3.759e-06 / CHEB/ 3.100e-02 1.429e-05 9.929e-06 5.499e-06 /
220. O2(2) + C2H5(31) ⇔ O(7) + C2H5O(49) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.6+0.7+2.9+3.9
log10(k(10 bar)/[mole,m,s]) -5.6+0.7+2.9+3.9
Chebyshev(coeffs=[[1.257,-0.03306,-0.0225,-0.01203],[9.238,0.01014,0.006967,0.003786],[0.04028,0.009835,0.00661,0.003456],[-0.008569,-0.000924,-0.0006229,-0.0003275],[-0.02025,-0.003069,-0.002041,-0.001047],[-0.0154,-0.001164,-0.0007751,-0.0003987]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 28.22
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = 29.25
! Library reaction: Unclassified O2(2)+C2H5(31)(+M)=O(7)+C2H5O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.257e+00 -3.306e-02 -2.250e-02 -1.203e-02 / CHEB/ 9.238e+00 1.014e-02 6.967e-03 3.786e-03 / CHEB/ 4.028e-02 9.835e-03 6.610e-03 3.456e-03 / CHEB/ -8.569e-03 -9.240e-04 -6.229e-04 -3.275e-04 / CHEB/ -2.025e-02 -3.069e-03 -2.041e-03 -1.047e-03 / CHEB/ -1.540e-02 -1.164e-03 -7.751e-04 -3.987e-04 /
221. HO2(12) + C2H4(29) ⇔ O(7) + C2H5O(49) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.9-3.0+0.6+2.4
log10(k(10 bar)/[mole,m,s]) -13.0-3.0+0.6+2.4
Chebyshev(coeffs=[[-5.378,-0.03289,-0.02239,-0.01197],[14.53,0.01065,0.007308,0.003964],[0.318,0.01029,0.006913,0.003612],[0.09247,-0.0006837,-0.0004633,-0.0002458],[0.02145,-0.002983,-0.001984,-0.001019],[0.001885,-0.001132,-0.0007545,-0.0003887]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 41.34
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = 42.39
! Library reaction: Unclassified HO2(12)+C2H4(29)(+M)=O(7)+C2H5O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.378e+00 -3.289e-02 -2.239e-02 -1.197e-02 / CHEB/ 1.453e+01 1.065e-02 7.308e-03 3.964e-03 / CHEB/ 3.180e-01 1.029e-02 6.913e-03 3.612e-03 / CHEB/ 9.247e-02 -6.837e-04 -4.633e-04 -2.458e-04 / CHEB/ 2.145e-02 -2.983e-03 -1.984e-03 -1.019e-03 / CHEB/ 1.885e-03 -1.132e-03 -7.545e-04 -3.887e-04 /
222. OH(8) + C2H4(29) ⇔ C2H5O(49) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.1+4.5+3.9+3.4
log10(k(10 bar)/[mole,m,s]) +5.2+4.9+4.5+4.1
Chebyshev(coeffs=[[10.28,0.867,-0.2848,0.01441],[-0.7014,0.4906,0.01998,-0.05509],[-0.4907,0.1786,0.0525,-0.01161],[-0.1823,0.1045,0.02332,-0.003328],[-0.04833,0.04408,0.0121,-0.000851],[-0.03701,0.003507,0.007555,0.00249]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -24.15
S298 (cal/mol*K) = -31.23
G298 (kcal/mol) = -14.85
! Library reaction: Unclassified OH(8)+C2H4(29)(+M)=C2H5O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.028e+01 8.670e-01 -2.848e-01 1.441e-02 / CHEB/ -7.014e-01 4.906e-01 1.998e-02 -5.509e-02 / CHEB/ -4.907e-01 1.786e-01 5.250e-02 -1.161e-02 / CHEB/ -1.823e-01 1.045e-01 2.332e-02 -3.328e-03 / CHEB/ -4.833e-02 4.408e-02 1.210e-02 -8.510e-04 / CHEB/ -3.701e-02 3.507e-03 7.555e-03 2.490e-03 /
224. CH2O(19) + CH3(18) ⇔ CH2(S)(24) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.7-14.1-6.9-3.3
log10(k(10 bar)/[mole,m,s]) -35.7-14.1-6.9-3.3
Chebyshev(coeffs=[[-26.76,-0.001388,-0.0009654,-0.0005354],[31.64,0.0002439,0.0001696,9.407e-05],[0.02671,0.00036,0.0002503,0.0001387],[0.008762,0.0003441,0.0002392,0.0001326],[0.0002352,6.326e-05,4.401e-05,2.441e-05],[-0.001446,-7.621e-05,-5.295e-05,-2.931e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 98.59
S298 (cal/mol*K) = 2.54
G298 (kcal/mol) = 97.83
! Library reaction: Unclassified CH2O(19)+CH3(18)(+M)=CH2(S)(24)+CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.676e+01 -1.388e-03 -9.654e-04 -5.354e-04 / CHEB/ 3.164e+01 2.439e-04 1.696e-04 9.407e-05 / CHEB/ 2.671e-02 3.600e-04 2.503e-04 1.387e-04 / CHEB/ 8.762e-03 3.441e-04 2.392e-04 1.326e-04 / CHEB/ 2.352e-04 6.326e-05 4.401e-05 2.441e-05 / CHEB/ -1.446e-03 -7.621e-05 -5.295e-05 -2.931e-05 /
225. OH(8) + C2H4(29) ⇔ CH2(S)(24) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.9-14.0-7.9-5.0
log10(k(10 bar)/[mole,m,s]) -32.9-14.1-7.9-5.0
Chebyshev(coeffs=[[-24.47,-0.006752,-0.00469,-0.002595],[27.49,0.001581,0.001098,0.0006082],[-0.1455,0.001275,0.0008856,0.00049],[-0.09341,0.001546,0.001071,0.0005906],[-0.04918,0.0006787,0.00047,0.0002588],[-0.02365,-6.217e-06,-4.134e-06,-2.119e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 86.15
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 84.71
! Library reaction: Unclassified OH(8)+C2H4(29)(+M)=CH2(S)(24)+CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.447e+01 -6.752e-03 -4.690e-03 -2.595e-03 / CHEB/ 2.749e+01 1.581e-03 1.098e-03 6.082e-04 / CHEB/ -1.455e-01 1.275e-03 8.856e-04 4.900e-04 / CHEB/ -9.341e-02 1.546e-03 1.071e-03 5.906e-04 / CHEB/ -4.918e-02 6.787e-04 4.700e-04 2.588e-04 / CHEB/ -2.365e-02 -6.217e-06 -4.134e-06 -2.119e-06 /
226. C2H5O(49) ⇔ CH2(S)(24) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.9-12.0-4.4-0.8
log10(k(10 bar)/[mole,m,s]) -34.9-11.0-3.4+0.2
Chebyshev(coeffs=[[-32.86,1.999,-0.000972,-0.0005391],[34.77,0.0002318,0.0001613,8.943e-05],[-0.2886,0.0003565,0.0002479,0.0001374],[-0.2012,0.0003454,0.0002402,0.0001331],[-0.07218,6.526e-05,4.539e-05,2.518e-05],[-0.008639,-7.529e-05,-5.23e-05,-2.895e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 110.30
S298 (cal/mol*K) = 36.05
G298 (kcal/mol) = 99.56
! Library reaction: Unclassified C2H5O(49)(+M)=CH2(S)(24)+CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.286e+01 1.999e+00 -9.720e-04 -5.391e-04 / CHEB/ 3.477e+01 2.318e-04 1.613e-04 8.943e-05 / CHEB/ -2.886e-01 3.565e-04 2.479e-04 1.374e-04 / CHEB/ -2.012e-01 3.454e-04 2.402e-04 1.331e-04 / CHEB/ -7.218e-02 6.526e-05 4.539e-05 2.518e-05 / CHEB/ -8.639e-03 -7.529e-05 -5.230e-05 -2.895e-05 /
227. C2H5O(49) ⇔ O(7) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.0-9.0-2.7+0.4
log10(k(10 bar)/[mole,m,s]) -28.0-8.0-1.7+1.4
Chebyshev(coeffs=[[-26.45,1.998,-0.001353,-0.0007501],[29.06,0.0005006,0.0003481,0.0001929],[-0.1624,0.0005286,0.0003674,0.0002035],[-0.1504,0.0004652,0.0003233,0.000179],[-0.05125,6.408e-05,4.46e-05,2.476e-05],[0.0002529,-0.0001173,-8.146e-05,-4.504e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 90.92
S298 (cal/mol*K) = 31.42
G298 (kcal/mol) = 81.55
! Library reaction: Unclassified C2H5O(49)(+M)=O(7)+C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.645e+01 1.998e+00 -1.353e-03 -7.501e-04 / CHEB/ 2.906e+01 5.006e-04 3.481e-04 1.929e-04 / CHEB/ -1.624e-01 5.286e-04 3.674e-04 2.035e-04 / CHEB/ -1.504e-01 4.652e-04 3.233e-04 1.790e-04 / CHEB/ -5.125e-02 6.408e-05 4.460e-05 2.476e-05 / CHEB/ 2.529e-04 -1.173e-04 -8.146e-05 -4.504e-05 /
228. CH2O(19) + CH2O(19) ⇔ CH2(T)(17) + CH2O2(59) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -63.2-27.8-16.1-10.3
log10(k(10 bar)/[mole,m,s]) -63.2-27.8-16.1-10.3
Chebyshev(coeffs=[[-52.52,-7.838e-05,-5.456e-05,-3.029e-05],[51.75,-3.328e-07,-2.313e-07,-1.28e-07],[-0.02671,3.489e-05,2.429e-05,1.348e-05],[-0.05848,1.909e-05,1.329e-05,7.377e-06],[-0.03511,3.58e-06,2.492e-06,1.384e-06],[-0.01511,-1.79e-06,-1.246e-06,-6.914e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 158.86
S298 (cal/mol*K) = 5.26
G298 (kcal/mol) = 157.30
! Library reaction: Unclassified CH2O(19)+CH2O(19)(+M)=CH2(T)(17)+CH2O2(59)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.252e+01 -7.838e-05 -5.456e-05 -3.029e-05 / CHEB/ 5.175e+01 -3.328e-07 -2.313e-07 -1.280e-07 / CHEB/ -2.671e-02 3.489e-05 2.429e-05 1.348e-05 / CHEB/ -5.848e-02 1.909e-05 1.329e-05 7.377e-06 / CHEB/ -3.511e-02 3.580e-06 2.492e-06 1.384e-06 / CHEB/ -1.511e-02 -1.790e-06 -1.246e-06 -6.914e-07 /
229. O2(2) + CH2(T)(17) ⇔ CH2O2(59) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.6+2.6+2.5+2.5
log10(k(10 bar)/[mole,m,s]) +3.6+3.6+3.6+3.5
Chebyshev(coeffs=[[8.519,1.998,-0.001507,-0.0008356],[0.08105,0.00124,0.0008618,0.0004771],[-0.1182,0.0001363,9.498e-05,5.284e-05],[0.01097,1.405e-05,9.789e-06,5.446e-06],[0.008866,-9.841e-06,-6.83e-06,-3.775e-06],[-0.01563,1.457e-05,1.013e-05,5.61e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -80.44
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = -70.76
! Library reaction: Unclassified O2(2)+CH2(T)(17)(+M)=CH2O2(59)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.519e+00 1.998e+00 -1.507e-03 -8.356e-04 / CHEB/ 8.105e-02 1.240e-03 8.618e-04 4.771e-04 / CHEB/ -1.182e-01 1.363e-04 9.498e-05 5.284e-05 / CHEB/ 1.097e-02 1.405e-05 9.789e-06 5.446e-06 / CHEB/ 8.866e-03 -9.841e-06 -6.830e-06 -3.775e-06 / CHEB/ -1.563e-02 1.457e-05 1.013e-05 5.610e-06 /
230. CH2O2(59) ⇔ C1OO1(207) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.6+9.0+8.3+7.6
log10(k(10 bar)/[mole,m,s]) +10.6+10.0+9.3+8.8
Chebyshev(coeffs=[[9.132,2.065,0.03577,0.01213],[-0.9318,0.1083,0.06025,0.02069],[-0.5388,0.07149,0.03929,0.01304],[-0.2128,0.04366,0.02282,0.006437],[-0.07172,0.027,0.0131,0.002663],[-0.04329,0.01657,0.007545,0.0009736]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -14.86
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -11.63
! Library reaction: Unclassified CH2O2(59)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.132e+00 2.065e+00 3.577e-02 1.213e-02 / CHEB/ -9.318e-01 1.083e-01 6.025e-02 2.069e-02 / CHEB/ -5.388e-01 7.149e-02 3.929e-02 1.304e-02 / CHEB/ -2.128e-01 4.366e-02 2.282e-02 6.437e-03 / CHEB/ -7.172e-02 2.700e-02 1.310e-02 2.663e-03 / CHEB/ -4.329e-02 1.657e-02 7.545e-03 9.736e-04 /
231. O(7) + CH2O(19) ⇔ CH2O2(59) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.5-0.4-0.9-1.5
log10(k(10 bar)/[mole,m,s]) +0.5+0.6+0.1-0.5
Chebyshev(coeffs=[[4.873,1.993,-0.004516,-0.00249],[0.3231,0.004956,0.003429,0.001885],[-0.7785,0.0009102,0.0006333,0.0003514],[-0.2482,-0.0002955,-0.0002034,-0.0001109],[-0.08927,-0.00015,-0.0001037,-5.702e-05],[-0.04787,0.0001566,0.0001079,5.886e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = -27.59
G298 (kcal/mol) = -12.13
! Library reaction: Unclassified O(7)+CH2O(19)(+M)=CH2O2(59)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.873e+00 1.993e+00 -4.516e-03 -2.490e-03 / CHEB/ 3.231e-01 4.956e-03 3.429e-03 1.885e-03 / CHEB/ -7.785e-01 9.102e-04 6.333e-04 3.514e-04 / CHEB/ -2.482e-01 -2.955e-04 -2.034e-04 -1.109e-04 / CHEB/ -8.927e-02 -1.500e-04 -1.037e-04 -5.702e-05 / CHEB/ -4.787e-02 1.566e-04 1.079e-04 5.886e-05 /
232. O(7) + CH2O(19) ⇔ C1OO1(207) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.6-1.7-2.1-2.4
log10(k(10 bar)/[mole,m,s]) -0.6-0.7-1.1-1.4
Chebyshev(coeffs=[[3.887,1.993,-0.004602,-0.002537],[0.1791,0.004902,0.003391,0.001864],[-0.5656,0.0009148,0.0006364,0.000353],[-0.1138,-0.0002865,-0.0001972,-0.0001074],[-0.03014,-0.0001454,-0.0001006,-5.524e-05],[-0.003751,0.0001605,0.0001106,6.037e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -35.21
S298 (cal/mol*K) = -38.41
G298 (kcal/mol) = -23.77
! Library reaction: Unclassified O(7)+CH2O(19)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.887e+00 1.993e+00 -4.602e-03 -2.537e-03 / CHEB/ 1.791e-01 4.902e-03 3.391e-03 1.864e-03 / CHEB/ -5.656e-01 9.148e-04 6.364e-04 3.530e-04 / CHEB/ -1.138e-01 -2.865e-04 -1.972e-04 -1.074e-04 / CHEB/ -3.014e-02 -1.454e-04 -1.006e-04 -5.524e-05 / CHEB/ -3.751e-03 1.605e-04 1.106e-04 6.037e-05 /
233. O2(2) + HCO(16) ⇔ O(7) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.8+2.9+4.5+5.3
log10(k(10 bar)/[mole,m,s]) -1.8+2.9+4.5+5.3
Chebyshev(coeffs=[[4.922,-0.03166,-0.02145,-0.01137],[6.767,0.03892,0.02619,0.01372],[0.1115,-0.006966,-0.004466,-0.002133],[0.02019,-0.001087,-0.0008267,-0.0005217],[-0.008007,-8.809e-05,-6.401e-05,-3.829e-05],[-0.008853,3.895e-06,4.087e-06,3.539e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 19.25
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = 20.38
! Library reaction: Unclassified O2(2)+HCO(16)(+M)=O(7)+CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.922e+00 -3.166e-02 -2.145e-02 -1.137e-02 / CHEB/ 6.767e+00 3.892e-02 2.619e-02 1.372e-02 / CHEB/ 1.115e-01 -6.966e-03 -4.466e-03 -2.133e-03 / CHEB/ 2.019e-02 -1.087e-03 -8.267e-04 -5.217e-04 / CHEB/ -8.007e-03 -8.809e-05 -6.401e-05 -3.829e-05 / CHEB/ -8.853e-03 3.895e-06 4.087e-06 3.539e-06 /
234. O(7) + CH2O(19) ⇔ H(6) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.5+3.1+3.0+2.7
log10(k(10 bar)/[mole,m,s]) +2.5+3.1+3.0+2.7
Chebyshev(coeffs=[[8.188,-0.007862,-0.005373,-0.002893],[1.003,0.00787,0.005329,0.002825],[-0.4776,5.695e-05,9.838e-05,0.0001074],[-0.1576,-0.0004778,-0.0003428,-0.0001994],[-0.06991,-0.0001604,-0.0001099,-5.95e-05],[-0.0224,0.0001682,0.0001139,6.042e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -10.68
! Library reaction: Unclassified O(7)+CH2O(19)(+M)=H(6)+CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.188e+00 -7.862e-03 -5.373e-03 -2.893e-03 / CHEB/ 1.003e+00 7.870e-03 5.329e-03 2.825e-03 / CHEB/ -4.776e-01 5.695e-05 9.838e-05 1.074e-04 / CHEB/ -1.576e-01 -4.778e-04 -3.428e-04 -1.994e-04 / CHEB/ -6.991e-02 -1.604e-04 -1.099e-04 -5.950e-05 / CHEB/ -2.240e-02 1.682e-04 1.139e-04 6.042e-05 /
235. O2(2) + CH2(T)(17) ⇔ H(6) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.6+7.7+7.8+7.8
log10(k(10 bar)/[mole,m,s]) +7.6+7.7+7.8+7.8
Chebyshev(coeffs=[[13.59,-0.002184,-0.001519,-0.0008418],[0.27,0.001271,0.0008833,0.0004891],[-0.01962,0.0001402,9.772e-05,5.436e-05],[0.02276,1.578e-05,1.099e-05,6.113e-06],[-0.0001735,-1.07e-05,-7.426e-06,-4.103e-06],[-0.0004268,1.621e-05,1.127e-05,6.238e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -69.31
! Library reaction: Unclassified O2(2)+CH2(T)(17)(+M)=H(6)+CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.359e+01 -2.184e-03 -1.519e-03 -8.418e-04 / CHEB/ 2.700e-01 1.271e-03 8.833e-04 4.891e-04 / CHEB/ -1.962e-02 1.402e-04 9.772e-05 5.436e-05 / CHEB/ 2.276e-02 1.578e-05 1.099e-05 6.113e-06 / CHEB/ -1.735e-04 -1.070e-05 -7.426e-06 -4.103e-06 / CHEB/ -4.268e-04 1.621e-05 1.127e-05 6.238e-06 /
236. H(6) + CHO2(121) ⇔ C1OO1(207) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.4+0.9+1.4+1.8
log10(k(10 bar)/[mole,m,s]) +1.3+1.9+2.4+2.8
Chebyshev(coeffs=[[6.741,1.807,-0.1176,-0.05087],[0.6867,0.2502,0.1497,0.06211],[0.467,-0.04567,-0.02326,-0.005777],[0.1259,-0.02254,-0.01606,-0.009035],[-0.006794,0.001395,0.001057,0.0006021],[0.001091,0.009779,0.006062,0.002725]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -23.63
S298 (cal/mol*K) = -35.40
G298 (kcal/mol) = -13.08
! Library reaction: Unclassified H(6)+CHO2(121)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.741e+00 1.807e+00 -1.176e-01 -5.087e-02 / CHEB/ 6.867e-01 2.502e-01 1.497e-01 6.211e-02 / CHEB/ 4.670e-01 -4.567e-02 -2.326e-02 -5.777e-03 / CHEB/ 1.259e-01 -2.254e-02 -1.606e-02 -9.035e-03 / CHEB/ -6.794e-03 1.395e-03 1.057e-03 6.021e-04 / CHEB/ 1.091e-03 9.779e-03 6.062e-03 2.725e-03 /
237. H(6) + CHO2(121) ⇔ CH2O2(59) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.0+2.0+2.5+2.6
log10(k(10 bar)/[mole,m,s]) +1.9+3.0+3.5+3.6
Chebyshev(coeffs=[[7.359,1.819,-0.1101,-0.04758],[1.125,0.2411,0.1446,0.0602],[0.2843,-0.05331,-0.02851,-0.008589],[-0.03416,-0.01961,-0.01413,-0.008068],[-0.06978,0.005616,0.003814,0.00197],[-0.03233,0.008757,0.005351,0.002328]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -8.77
S298 (cal/mol*K) = -24.58
G298 (kcal/mol) = -1.45
! Library reaction: Unclassified H(6)+CHO2(121)(+M)=CH2O2(59)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.359e+00 1.819e+00 -1.101e-01 -4.758e-02 / CHEB/ 1.125e+00 2.411e-01 1.446e-01 6.020e-02 / CHEB/ 2.843e-01 -5.331e-02 -2.851e-02 -8.589e-03 / CHEB/ -3.416e-02 -1.961e-02 -1.413e-02 -8.068e-03 / CHEB/ -6.978e-02 5.616e-03 3.814e-03 1.970e-03 / CHEB/ -3.233e-02 8.757e-03 5.351e-03 2.328e-03 /
238. O(7) + HCO(16) ⇔ CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.5+0.9+1.1+1.3
log10(k(10 bar)/[mole,m,s]) +1.5+1.9+2.1+2.3
Chebyshev(coeffs=[[6.632,2,-1.865e-05,-1.036e-05],[0.5724,-7.686e-06,-5.35e-06,-2.97e-06],[0.1225,-1.825e-06,-1.27e-06,-7.054e-07],[0.01596,6.311e-07,4.393e-07,2.439e-07],[0.001197,6.172e-07,4.296e-07,2.385e-07],[-0.002626,4.641e-07,3.23e-07,1.794e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -31.74
G298 (kcal/mol) = -90.42
! Library reaction: Unclassified O(7)+HCO(16)(+M)=CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.632e+00 2.000e+00 -1.865e-05 -1.036e-05 / CHEB/ 5.724e-01 -7.686e-06 -5.350e-06 -2.970e-06 / CHEB/ 1.225e-01 -1.825e-06 -1.270e-06 -7.054e-07 / CHEB/ 1.596e-02 6.311e-07 4.393e-07 2.439e-07 / CHEB/ 1.197e-03 6.172e-07 4.296e-07 2.385e-07 / CHEB/ -2.626e-03 4.641e-07 3.230e-07 1.794e-07 /
239. CH2O2(59) + CH3(18) ⇔ CHO2(121) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.2+6.5+6.7
Arrhenius(A=(4.0335e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -96.20
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -94.79
! Library reaction: Unclassified CH2O2(59)+CH3(18)=CHO2(121)+CH4(1) 4.033500e+07 1.538 0.000
240. OH(8) + CH2O2(59) ⇔ H2O(3) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -109.99
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = -109.48
! Library reaction: Unclassified OH(8)+CH2O2(59)=H2O(3)+CHO2(121) 2.000000e+13 0.000 0.000
241. CH2(T)(17) + CH2O2(59) ⇔ CHO2(121) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.2+6.5+6.7
Arrhenius(A=(4.0335e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -101.83
S298 (cal/mol*K) = -3.11
G298 (kcal/mol) = -100.90
! Library reaction: Unclassified CH2(T)(17)+CH2O2(59)=CHO2(121)+CH3(18) 4.033500e+07 1.538 0.000
242. O2(2) + CH2O2(59) ⇔ HO2(12) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.8+5.9+5.9
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=-0, Ea=(1.243,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -40.39
S298 (cal/mol*K) = 2.89
G298 (kcal/mol) = -41.25
! Library reaction: Unclassified O2(2)+CH2O2(59)=HO2(12)+CHO2(121) 1.200000e+12 -0.000 1.243
243. O(7) + CH2O2(59) ⇔ OH(8) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -94.03
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -94.82
! Library reaction: Unclassified O(7)+CH2O2(59)=OH(8)+CHO2(121) 6.000000e+13 0.000 0.000
244. H(6) + CH2O2(59) ⇔ H2(9) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -95.43
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -95.72
! Library reaction: Unclassified H(6)+CH2O2(59)=H2(9)+CHO2(121) 3.620000e+13 -0.000 0.000
245. HCO(16) + CH2O2(59) ⇔ CHO2(121) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.53
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -78.29
! Library reaction: Unclassified HCO(16)+CH2O2(59)=CHO2(121)+CH2O(19) 5.244800e+10 0.521 0.000
246. CH2O2(59) + C2H3(28) ⇔ CHO2(121) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -101.67
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -99.80
! Library reaction: Unclassified CH2O2(59)+C2H3(28)=CHO2(121)+C2H4(29) 5.117040e+10 0.526 0.000
247. CH2O2(59) + C2H5(31) ⇔ CHO2(121) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.98
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -90.15
! Library reaction: Unclassified CH2O2(59)+C2H5(31)=CHO2(121)+C2H6(30) 5.117040e+10 0.526 0.000
248. CH2O2(59) + C2H(21) ⇔ CHO2(121) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.52088e+10,'cm^3/(mol*s)'), n=0.516, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -124.56
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -122.83
! Library reaction: Unclassified CH2O2(59)+C2H(21)=CHO2(121)+C2H2(22) 5.520880e+10 0.516 0.000
255. O2(2) + CH(5) ⇔ H(6) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+6.8+7.0
Arrhenius(A=(2.781e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -184.35
S298 (cal/mol*K) = -14.26
G298 (kcal/mol) = -180.10
! Library reaction: Unclassified O2(2)+CH(5)=H(6)+CO2(15) 2.781000e+08 1.430 1.200
258. O2(2) + CH2(T)(17) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.2
Arrhenius(A=(1.836e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -187.61
S298 (cal/mol*K) = -13.33
G298 (kcal/mol) = -183.64
! Library reaction: Unclassified O2(2)+CH2(T)(17)=H2(9)+CO2(15) 1.836000e+12 0.000 1.000
261. CO(14) + CH3O(26) ⇔ CO2(15) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.4+5.2+5.6
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(11,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.70
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -35.99
! Library reaction: Unclassified CO(14)+CH3O(26)=CO2(15)+CH3(18) 6.000000e+12 0.000 11.000
262. O2(2) + HCO(16) ⇔ OH(8) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.9+2.6+3.4+3.8
log10(k(10 bar)/[mole,m,s]) +0.8+2.6+3.4+3.8
Chebyshev(coeffs=[[7.269,-0.1305,-0.07842,-0.03289],[2.49,0.1667,0.09728,0.03798],[0.267,-0.03054,-0.01378,-0.001428],[0.0737,-0.008881,-0.006945,-0.00436],[0.0114,0.0006169,3.426e-05,-0.0003611],[-0.003908,0.0009314,0.0006755,0.0003931]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -95.30
S298 (cal/mol*K) = -7.57
G298 (kcal/mol) = -93.04
! Library reaction: Unclassified O2(2)+HCO(16)(+M)=OH(8)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.269e+00 -1.305e-01 -7.842e-02 -3.289e-02 / CHEB/ 2.490e+00 1.667e-01 9.728e-02 3.798e-02 / CHEB/ 2.670e-01 -3.054e-02 -1.378e-02 -1.428e-03 / CHEB/ 7.370e-02 -8.881e-03 -6.945e-03 -4.360e-03 / CHEB/ 1.140e-02 6.169e-04 3.426e-05 -3.611e-04 / CHEB/ -3.908e-03 9.314e-04 6.755e-04 3.931e-04 /
263. O2(2) + CHO2(121) ⇔ HO2(12) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -59.86
! Library reaction: Unclassified O2(2)+CHO2(121)=HO2(12)+CO2(15) 6.000000e+11 -0.000 0.000
264. CHO2(121) + CH3(18) ⇔ CO2(15) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.9+6.2+6.4
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -116.72
S298 (cal/mol*K) = -11.14
G298 (kcal/mol) = -113.40
! Library reaction: Unclassified CHO2(121)+CH3(18)=CO2(15)+CH4(1) 2.016750e+07 1.538 0.000
265. HO2(12) + CHO2(121) ⇔ H2O2(13) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.26
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -96.89
! Library reaction: Unclassified HO2(12)+CHO2(121)=H2O2(13)+CO2(15) 1.087740e+10 0.590 0.000
266. OH(8) + CHO2(121) ⇔ H2O(3) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -130.51
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -128.08
! Library reaction: Unclassified OH(8)+CHO2(121)=H2O(3)+CO2(15) 1.000000e+13 0.000 0.000
267. H(6) + CHO2(121) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -115.95
S298 (cal/mol*K) = -5.44
G298 (kcal/mol) = -114.33
! Library reaction: Unclassified H(6)+CHO2(121)=H2(9)+CO2(15) 1.810000e+13 -0.000 0.000
268. O(7) + CHO2(121) ⇔ OH(8) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -114.55
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -113.42
! Library reaction: Unclassified O(7)+CHO2(121)=OH(8)+CO2(15) 3.000000e+13 0.000 0.000
269. HCO(16) + CHO2(121) ⇔ CO2(15) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -100.05
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -96.90
! Library reaction: Unclassified HCO(16)+CHO2(121)=CO2(15)+CH2O(19) 9.661000e+09 0.617 0.000
270. CHO2(121) + C2H3(28) ⇔ CO2(15) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -122.18
S298 (cal/mol*K) = -12.68
G298 (kcal/mol) = -118.40
! Library reaction: Unclassified CHO2(121)+C2H3(28)=CO2(15)+C2H4(29) 9.661000e+09 0.617 0.000
271. CHO2(121) ⇔ H(6) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.8+9.3+9.3+9.3
log10(k(10 bar)/[mole,m,s]) +9.3+10.0+10.2+10.2
Chebyshev(coeffs=[[8.673,1.168,-0.1556,-0.007434],[0.6472,0.6706,0.0659,-0.01568],[-0.04659,0.09281,0.04334,0.006613],[-0.04148,0.001157,0.008827,0.003615],[-0.01686,-0.006983,0.001033,0.0009609],[-0.006475,-0.003398,-0.0003111,0.0002554]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -11.74
S298 (cal/mol*K) = 18.17
G298 (kcal/mol) = -17.16
! Library reaction: Unclassified CHO2(121)(+M)=H(6)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.673e+00 1.168e+00 -1.556e-01 -7.434e-03 / CHEB/ 6.472e-01 6.706e-01 6.590e-02 -1.568e-02 / CHEB/ -4.659e-02 9.281e-02 4.334e-02 6.613e-03 / CHEB/ -4.148e-02 1.157e-03 8.827e-03 3.615e-03 / CHEB/ -1.686e-02 -6.983e-03 1.033e-03 9.609e-04 / CHEB/ -6.475e-03 -3.398e-03 -3.111e-04 2.554e-04 /
272. CHO2(121) + CH2(T)(17) ⇔ CO2(15) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.9+6.2+6.4
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -122.34
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = -119.50
! Library reaction: Unclassified CHO2(121)+CH2(T)(17)=CO2(15)+CH3(18) 2.016750e+07 1.538 0.000
273. CHO2(121) + C2H5(31) ⇔ CO2(15) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -112.49
S298 (cal/mol*K) = -12.54
G298 (kcal/mol) = -108.76
! Library reaction: Unclassified CHO2(121)+C2H5(31)=CO2(15)+C2H6(30) 9.661000e+09 0.617 0.000
274. CHO2(121) + C2H(21) ⇔ CO2(15) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -145.07
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = -141.43
! Library reaction: Unclassified CHO2(121)+C2H(21)=CO2(15)+C2H2(22) 9.661000e+09 0.617 0.000
275. CO2(15) + CH2O(19) ⇔ CO(14) + CH2O2(59) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -46.4-22.0-13.8-9.8
log10(k(10 bar)/[mole,m,s]) -46.4-22.0-13.8-9.8
Chebyshev(coeffs=[[-37.11,-0.0007618,-0.0005299,-0.0002939],[35.78,-0.0004859,-0.0003378,-0.0001871],[0.01873,-1.372e-05,-9.437e-06,-5.136e-06],[-0.005741,8.009e-05,5.57e-05,3.088e-05],[-0.002531,5.204e-05,3.615e-05,2e-05],[-0.003803,1.714e-05,1.189e-05,6.559e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 106.96
S298 (cal/mol*K) = 7.01
G298 (kcal/mol) = 104.87
! Library reaction: Unclassified CO2(15)+CH2O(19)(+M)=CO(14)+CH2O2(59)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.711e+01 -7.618e-04 -5.299e-04 -2.939e-04 / CHEB/ 3.578e+01 -4.859e-04 -3.378e-04 -1.871e-04 / CHEB/ 1.873e-02 -1.372e-05 -9.437e-06 -5.136e-06 / CHEB/ -5.741e-03 8.009e-05 5.570e-05 3.088e-05 / CHEB/ -2.531e-03 5.204e-05 3.615e-05 2.000e-05 / CHEB/ -3.803e-03 1.714e-05 1.189e-05 6.559e-06 /
280. O(7) + HCCO(20) ⇔ CO2(15) + CH(5) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.3+7.3
Arrhenius(A=(2.95e+13,'cm^3/(mol*s)'), n=0, Ea=(1.113,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.83
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = -53.08
! Library reaction: Unclassified O(7)+HCCO(20)=CO2(15)+CH(5) 2.950000e+13 0.000 1.113
286. C(4) + C2H3(28) ⇔ CH(5) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.2+7.4+7.5
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=-0, Ea=(2.665,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -45.28
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -45.38
! Library reaction: Unclassified C(4)+C2H3(28)=CH(5)+C2H2(22) 6.020000e+13 -0.000 2.665
287. CH2(S)(24) + C2H(21) ⇔ CH(5) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.06e+11,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -41.37
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -40.06
! Library reaction: Unclassified CH2(S)(24)+C2H(21)=CH(5)+C2H2(22) 9.060000e+11 -0.000 0.000
288. C(4) + CHO2(121) ⇔ CO2(15) + CH(5) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.9+6.2+6.4
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -92.78
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -92.46
! Library reaction: Unclassified C(4)+CHO2(121)=CO2(15)+CH(5) 2.016750e+07 1.538 0.000
289. CH(5) + CHO2(121) ⇔ CO2(15) + CH2(S)(24) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.9+6.2+6.4
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -7.80
G298 (kcal/mol) = -101.38
! Library reaction: Unclassified CH(5)+CHO2(121)=CO2(15)+CH2(S)(24) 2.016750e+07 1.538 0.000
290. HCCO(20) ⇔ O(7) + C2H(21) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -55.0-21.9-11.0-5.6
log10(k(10 bar)/[mole,m,s]) -54.0-20.9-10.0-4.6
Chebyshev(coeffs=[[-50.74,1.974,-0.01804,-0.009734],[48.58,0.02258,0.01535,0.008182],[-0.1695,0.001858,0.001341,0.0007882],[-0.09207,-0.0001203,-7.064e-05,-2.723e-05],[-0.0423,-0.0001685,-0.0001155,-6.252e-05],[-0.01886,-8.864e-05,-6.168e-05,-3.423e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 152.72
S298 (cal/mol*K) = 30.58
G298 (kcal/mol) = 143.61
! Library reaction: Unclassified HCCO(20)(+M)=O(7)+C2H(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.074e+01 1.974e+00 -1.804e-02 -9.734e-03 / CHEB/ 4.858e+01 2.258e-02 1.535e-02 8.182e-03 / CHEB/ -1.695e-01 1.858e-03 1.341e-03 7.882e-04 / CHEB/ -9.207e-02 -1.203e-04 -7.064e-05 -2.723e-05 / CHEB/ -4.230e-02 -1.685e-04 -1.155e-04 -6.252e-05 / CHEB/ -1.886e-02 -8.864e-05 -6.168e-05 -3.423e-05 /
298. O(7) + CH2CO(27) ⇔ HCO(16) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.3+5.4+5.4
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.74
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -30.31
! Library reaction: Unclassified O(7)+CH2CO(27)=HCO(16)+HCO(16) 3.610000e+11 0.000 1.351
299. O(7) + CH2CO(27) ⇔ CO(14) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.3+5.4+5.4
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = -100.63
! Library reaction: Unclassified O(7)+CH2CO(27)=CO(14)+CH2O(19) 3.610000e+11 0.000 1.351
301. OH(8) + CH2CO(27) ⇔ CO2(15) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.1+6.0+5.9
Arrhenius(A=(6.8e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.013,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.24
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -54.28
! Library reaction: Unclassified OH(8)+CH2CO(27)=CO2(15)+CH3(18) 6.800000e+11 0.000 -1.013
302. CH(5) + CH2CO(27) ⇔ CO(14) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.45e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -85.98
! Library reaction: Unclassified CH(5)+CH2CO(27)=CO(14)+C2H3(28) 1.450000e+14 0.000 0.000
304. CH3(18) + CH2CO(27) ⇔ CO(14) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.1+2.9+4.0+4.7
log10(k(10 bar)/[mole,m,s]) -0.1+2.9+4.0+4.7
Chebyshev(coeffs=[[6.476,-0.006747,-0.004673,-0.002573],[4.348,0.007101,0.004908,0.002693],[0.208,-0.001783,-0.001227,-0.0006677],[0.09774,-0.0003905,-0.0002733,-0.0001531],[0.04109,0.0003282,0.0002267,0.0001242],[0.01556,5.412e-05,3.822e-05,2.171e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -21.15
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = -20.80
! Library reaction: Unclassified CH3(18)+CH2CO(27)(+M)=CO(14)+C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.476e+00 -6.747e-03 -4.673e-03 -2.573e-03 / CHEB/ 4.348e+00 7.101e-03 4.908e-03 2.693e-03 / CHEB/ 2.080e-01 -1.783e-03 -1.227e-03 -6.677e-04 / CHEB/ 9.774e-02 -3.905e-04 -2.733e-04 -1.531e-04 / CHEB/ 4.109e-02 3.282e-04 2.267e-04 1.242e-04 / CHEB/ 1.556e-02 5.412e-05 3.822e-05 2.171e-05 /
305. O2(2) + C2H3(28) ⇔ OH(8) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.7+1.7+2.3+2.7
log10(k(10 bar)/[mole,m,s]) +0.7+1.7+2.3+2.7
Chebyshev(coeffs=[[7.074,-0.08662,-0.05448,-0.02514],[1.441,0.1051,0.06474,0.02855],[0.343,-0.01835,-0.009851,-0.002947],[0.0868,-0.006103,-0.00428,-0.002378],[0.02748,0.001961,0.001088,0.0003576],[0.009906,0.001372,0.000942,0.0005084]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -73.63
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -73.39
! Library reaction: Unclassified O2(2)+C2H3(28)(+M)=OH(8)+CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.074e+00 -8.662e-02 -5.448e-02 -2.514e-02 / CHEB/ 1.441e+00 1.051e-01 6.474e-02 2.855e-02 / CHEB/ 3.430e-01 -1.835e-02 -9.851e-03 -2.947e-03 / CHEB/ 8.680e-02 -6.103e-03 -4.280e-03 -2.378e-03 / CHEB/ 2.748e-02 1.961e-03 1.088e-03 3.576e-04 / CHEB/ 9.906e-03 1.372e-03 9.420e-04 5.084e-04 /
306. CH4(1) + HCCO(20) ⇔ CH3(18) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+3.9+5.3+6.2
Arrhenius(A=(1.37034e-13,'cm^3/(mol*s)'), n=7.596, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 3.09
G298 (kcal/mol) = -2.27
! Library reaction: Unclassified CH4(1)+HCCO(20)=CH3(18)+CH2CO(27) 1.370340e-13 7.596 0.000
307. CH2(T)(17) + CH2CO(27) ⇔ CH3(18) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+3.9+5.0+5.9
Arrhenius(A=(1.26356e-09,'cm^3/(mol*s)'), n=6.304, Ea=(0.557,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.27
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -3.83
! Library reaction: Unclassified CH2(T)(17)+CH2CO(27)=CH3(18)+HCCO(20) 1.263562e-09 6.304 0.557
308. CH2CO(27) + C2H3(28) ⇔ HCCO(20) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.8+4.3+5.1
Arrhenius(A=(272522,'cm^3/(mol*s)'), n=2.227, Ea=(15.27,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.11
S298 (cal/mol*K) = -4.63
G298 (kcal/mol) = -2.73
! Library reaction: Unclassified CH2CO(27)+C2H3(28)=HCCO(20)+C2H4(29) 2.725220e+05 2.227 15.270
309. HCCO(20) + C2H6(30) ⇔ CH2CO(27) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.9+5.1+5.9
Arrhenius(A=(0.00167606,'cm^3/(mol*s)'), n=4.593, Ea=(4.863,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.58
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = -6.91
! Library reaction: Unclassified HCCO(20)+C2H6(30)=CH2CO(27)+C2H5(31) 1.676058e-03 4.593 4.863
310. C2H(21) + CH2CO(27) ⇔ HCCO(20) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+5.6+5.8+5.9
Arrhenius(A=(4.93122e+08,'cm^3/(mol*s)'), n=0.967, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.00
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -25.76
! Library reaction: Unclassified C2H(21)+CH2CO(27)=HCCO(20)+C2H2(22) 4.931220e+08 0.967 0.000
311. H(6) + HCCO(20) ⇔ CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+6.6+6.6+6.4
log10(k(10 bar)/[mole,m,s]) +7.1+7.1+7.2+7.1
Chebyshev(coeffs=[[12.48,1.33,-0.2975,-0.0547],[-0.5192,-0.01336,-0.004885,0.0003861],[0.2068,0.1365,0.04601,-0.003277],[-0.03113,0.1254,0.05571,0.007675],[-0.1277,0.03435,0.02546,0.012],[-0.06578,-0.024,-0.004874,0.005064]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -106.33
S298 (cal/mol*K) = -26.22
G298 (kcal/mol) = -98.52
! Library reaction: Unclassified H(6)+HCCO(20)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.248e+01 1.330e+00 -2.975e-01 -5.470e-02 / CHEB/ -5.192e-01 -1.336e-02 -4.885e-03 3.861e-04 / CHEB/ 2.068e-01 1.365e-01 4.601e-02 -3.277e-03 / CHEB/ -3.113e-02 1.254e-01 5.571e-02 7.675e-03 / CHEB/ -1.277e-01 3.435e-02 2.546e-02 1.200e-02 / CHEB/ -6.578e-02 -2.400e-02 -4.874e-03 5.064e-03 /
312. CH2O(19) + HCCO(20) ⇔ HCO(16) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+5.1+5.5
Arrhenius(A=(3.1903,'cm^3/(mol*s)'), n=3.389, Ea=(1.324,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.02
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -18.78
! Library reaction: Unclassified CH2O(19)+HCCO(20)=HCO(16)+CH2CO(27) 3.190300e+00 3.389 1.324
313. HO2(12) + HCCO(20) ⇔ O2(2) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.3+5.9+5.6
Arrhenius(A=(8.53062e+19,'cm^3/(mol*s)'), n=-2.536, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -57.16
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -55.81
! Library reaction: Unclassified HO2(12)+HCCO(20)=O2(2)+CH2CO(27) 8.530620e+19 -2.536 0.000
314. CH3O(26) + HCCO(20) ⇔ CH2O(19) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -84.59
! Library reaction: Unclassified CH3O(26)+HCCO(20)=CH2O(19)+CH2CO(27) 7.230000e+13 0.000 0.000
315. HCCO(20) + C2H5(31) ⇔ CH2CO(27) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.4+6.3
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.29
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -68.96
! Library reaction: Unclassified HCCO(20)+C2H5(31)=CH2CO(27)+C2H4(29) 4.560000e+14 -0.700 0.000
316. HCO(16) + HCCO(20) ⇔ CO(14) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.2+6.2
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=-0, Ea=(0.482,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -90.64
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -89.10
! Library reaction: Unclassified HCO(16)+HCCO(20)=CO(14)+CH2CO(27) 2.000000e+12 -0.000 0.482
317. HCCO(20) + C2H3(28) ⇔ C2H2(22) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.5+6.4
Arrhenius(A=(2.76872e+13,'cm^3/(mol*s)'), n=-0.304, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.57
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -68.59
! Library reaction: Unclassified HCCO(20)+C2H3(28)=C2H2(22)+CH2CO(27) 2.768720e+13 -0.304 0.000
318. CHO2(121) + HCCO(20) ⇔ CO2(15) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -118.07
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -115.67
! Library reaction: Unclassified CHO2(121)+HCCO(20)=CO2(15)+CH2CO(27) 9.661000e+09 0.617 0.000
319. CH2O(19) + CH2CO(27) ⇔ CH3O(26) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.1-17.4-9.7-5.7
log10(k(10 bar)/[mole,m,s]) -39.1-17.4-9.7-5.7
Chebyshev(coeffs=[[-29.74,-0.01191,-0.007767,-0.003851],[31.72,0.01674,0.01081,0.005259],[0.5523,-0.006822,-0.004312,-0.002009],[0.2054,0.001427,0.0008556,0.0003546],[0.06758,6.497e-05,7.069e-05,6.08e-05],[0.02248,-5.948e-05,-4.513e-05,-2.802e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 85.33
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = 84.59
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH3O(26)+HCCO(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.974e+01 -1.191e-02 -7.767e-03 -3.851e-03 / CHEB/ 3.172e+01 1.674e-02 1.081e-02 5.259e-03 / CHEB/ 5.523e-01 -6.822e-03 -4.312e-03 -2.009e-03 / CHEB/ 2.054e-01 1.427e-03 8.556e-04 3.546e-04 / CHEB/ 6.758e-02 6.497e-05 7.069e-05 6.080e-05 / CHEB/ 2.248e-02 -5.948e-05 -4.513e-05 -2.802e-05 /
320. CH2O(19) + CH2CO(27) ⇔ CH3O2(36) + C2H(21) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -72.7-33.8-20.6-13.9
log10(k(10 bar)/[mole,m,s]) -72.7-33.8-20.6-13.9
Chebyshev(coeffs=[[-61.28,-0.001091,-0.0007592,-0.0004212],[57.02,-0.0001748,-0.0001215,-6.735e-05],[0.2535,-5.792e-05,-4.029e-05,-2.235e-05],[0.1033,0.0002693,0.0001872,0.0001038],[0.04569,0.0001688,0.0001174,6.505e-05],[0.01965,5.016e-06,3.484e-06,1.927e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 176.32
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 176.13
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH3O2(36)+C2H(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.128e+01 -1.091e-03 -7.592e-04 -4.212e-04 / CHEB/ 5.702e+01 -1.748e-04 -1.215e-04 -6.735e-05 / CHEB/ 2.535e-01 -5.792e-05 -4.029e-05 -2.235e-05 / CHEB/ 1.033e-01 2.693e-04 1.872e-04 1.038e-04 / CHEB/ 4.569e-02 1.688e-04 1.174e-04 6.505e-05 / CHEB/ 1.965e-02 5.016e-06 3.484e-06 1.927e-06 /
321. CO2(15) + CH2CO(27) ⇔ CHO2(121) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.3-19.6-10.8-6.3
log10(k(10 bar)/[mole,m,s]) -45.5-19.6-10.8-6.3
Chebyshev(coeffs=[[-36.06,-0.2797,-0.1385,-0.03547],[38.33,0.28,0.1359,0.03131],[0.04924,0.03205,0.01758,0.00695],[0.1319,-0.01026,-0.005325,-0.001187],[0.08176,-0.02131,-0.009018,-0.001279],[0.03946,-0.01071,-0.00486,-0.001113]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 118.07
S298 (cal/mol*K) = 8.05
G298 (kcal/mol) = 115.67
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CHO2(121)+HCCO(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.606e+01 -2.797e-01 -1.385e-01 -3.547e-02 / CHEB/ 3.833e+01 2.800e-01 1.359e-01 3.131e-02 / CHEB/ 4.924e-02 3.205e-02 1.758e-02 6.950e-03 / CHEB/ 1.319e-01 -1.026e-02 -5.325e-03 -1.187e-03 / CHEB/ 8.176e-02 -2.131e-02 -9.018e-03 -1.279e-03 / CHEB/ 3.946e-02 -1.071e-02 -4.860e-03 -1.113e-03 /
322. H2O2(13) + HCCO(20) ⇔ HO2(12) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.3+6.4
Arrhenius(A=(7.88004e+09,'cm^3/(mol*s)'), n=0.754, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.81
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -18.78
! Library reaction: Unclassified H2O2(13)+HCCO(20)=HO2(12)+CH2CO(27) 7.880040e+09 0.754 0.000
323. CH2CO(27) + C2H4(29) ⇔ HCCO(20) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.1-8.9-3.9-1.6
log10(k(10 bar)/[mole,m,s]) -26.1-9.5-4.2-1.7
Chebyshev(coeffs=[[-17.08,-1.362,-0.08613,0.006881],[23.15,0.9362,-0.05999,-0.01661],[-0.1394,0.3999,0.04476,-0.01942],[-0.1962,0.0504,0.05491,-0.0006125],[-0.08666,-0.05641,0.01899,0.009247],[-0.005278,-0.0412,-0.005453,0.005502]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 70.29
S298 (cal/mol*K) = 4.45
G298 (kcal/mol) = 68.96
! Library reaction: Unclassified CH2CO(27)+C2H4(29)(+M)=HCCO(20)+C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.708e+01 -1.362e+00 -8.613e-02 6.881e-03 / CHEB/ 2.315e+01 9.362e-01 -5.999e-02 -1.661e-02 / CHEB/ -1.394e-01 3.999e-01 4.476e-02 -1.942e-02 / CHEB/ -1.962e-01 5.040e-02 5.491e-02 -6.125e-04 / CHEB/ -8.666e-02 -5.641e-02 1.899e-02 9.247e-03 / CHEB/ -5.278e-03 -4.120e-02 -5.453e-03 5.502e-03 /
324. CH2CO(27) + C2H4(29) ⇔ C2H(21) + C2H5O(49) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -52.0-23.1-13.4-8.6
log10(k(10 bar)/[mole,m,s]) -52.0-23.1-13.4-8.6
Chebyshev(coeffs=[[-42.14,-0.07379,-0.04816,-0.02387],[42.44,0.08618,0.05527,0.02647],[0.04402,-0.01204,-0.006674,-0.002191],[0.006146,-0.006517,-0.004604,-0.002606],[0.001439,-0.0007583,-0.0006335,-0.0004485],[0.003883,0.0006421,0.0004411,0.0002388]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 132.09
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = 131.01
! Library reaction: Unclassified CH2CO(27)+C2H4(29)(+M)=C2H(21)+C2H5O(49)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.214e+01 -7.379e-02 -4.816e-02 -2.387e-02 / CHEB/ 4.244e+01 8.618e-02 5.527e-02 2.647e-02 / CHEB/ 4.402e-02 -1.204e-02 -6.674e-03 -2.191e-03 / CHEB/ 6.146e-03 -6.517e-03 -4.604e-03 -2.606e-03 / CHEB/ 1.439e-03 -7.583e-04 -6.335e-04 -4.485e-04 / CHEB/ 3.883e-03 6.421e-04 4.411e-04 2.388e-04 /
325. HO2(12) + CH2CO(27) ⇔ CO(14) + CH3O2(36) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.3-5.9-2.4-0.4
log10(k(10 bar)/[mole,m,s]) -15.3-5.9-2.4-0.4
Chebyshev(coeffs=[[-7.661,-0.003509,-0.002437,-0.001347],[13.71,0.0002859,0.0002014,0.0001141],[0.5145,-9.764e-05,-6.587e-05,-3.466e-05],[0.1739,-0.0005933,-0.0004102,-0.0002252],[0.06133,-0.0003972,-0.0002745,-0.0001507],[0.02069,-0.0001033,-7.107e-05,-3.867e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -13.11
! Library reaction: Unclassified HO2(12)+CH2CO(27)(+M)=CO(14)+CH3O2(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.661e+00 -3.509e-03 -2.437e-03 -1.347e-03 / CHEB/ 1.371e+01 2.859e-04 2.014e-04 1.141e-04 / CHEB/ 5.145e-01 -9.764e-05 -6.587e-05 -3.466e-05 / CHEB/ 1.739e-01 -5.933e-04 -4.102e-04 -2.252e-04 / CHEB/ 6.133e-02 -3.972e-04 -2.745e-04 -1.507e-04 / CHEB/ 2.069e-02 -1.033e-04 -7.107e-05 -3.867e-05 / DUPLICATE
326. CH2O(19) + C2H2(22) ⇔ CH2(T)(17) + C2H2O(171) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.6-13.3-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -36.6-13.3-5.5-1.6
Chebyshev(coeffs=[[-27.44,-0.01001,-0.006928,-0.003813],[34.08,0.003489,0.002409,0.001319],[0.06449,0.00235,0.001622,0.0008886],[0.01855,0.000261,0.0001828,0.0001025],[-0.006411,1.311e-05,1.037e-05,6.892e-06],[-0.007328,4.21e-05,2.927e-05,1.622e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.10
S298 (cal/mol*K) = 9.09
G298 (kcal/mol) = 101.39
! Library reaction: Unclassified CH2O(19)+C2H2(22)(+M)=CH2(T)(17)+C2H2O(171)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.744e+01 -1.001e-02 -6.928e-03 -3.813e-03 / CHEB/ 3.408e+01 3.489e-03 2.409e-03 1.319e-03 / CHEB/ 6.449e-02 2.350e-03 1.622e-03 8.886e-04 / CHEB/ 1.855e-02 2.610e-04 1.828e-04 1.025e-04 / CHEB/ -6.411e-03 1.311e-05 1.037e-05 6.892e-06 / CHEB/ -7.328e-03 4.210e-05 2.927e-05 1.622e-05 /
327. CO2(15) + C2H2(22) ⇔ CO(14) + C2H2O(171) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.2-13.6-7.8-4.9
log10(k(10 bar)/[mole,m,s]) -31.2-13.6-7.8-4.9
Chebyshev(coeffs=[[-22.86,-0.02041,-0.01405,-0.007655],[25.74,0.01297,0.00886,0.004768],[-0.02453,0.0004677,0.0003481,0.0002138],[-0.01553,0.0002979,0.0002061,0.0001133],[-0.01678,0.0001522,0.0001057,5.84e-05],[-0.01138,8.06e-05,5.595e-05,3.093e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.19
S298 (cal/mol*K) = 10.85
G298 (kcal/mol) = 48.96
! Library reaction: Unclassified CO2(15)+C2H2(22)(+M)=CO(14)+C2H2O(171)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.286e+01 -2.041e-02 -1.405e-02 -7.655e-03 / CHEB/ 2.574e+01 1.297e-02 8.860e-03 4.768e-03 / CHEB/ -2.453e-02 4.677e-04 3.481e-04 2.138e-04 / CHEB/ -1.553e-02 2.979e-04 2.061e-04 1.133e-04 / CHEB/ -1.678e-02 1.522e-04 1.057e-04 5.840e-05 / CHEB/ -1.138e-02 8.060e-05 5.595e-05 3.093e-05 /
328. CH3(18) + C2H2O(171) ⇔ CH4(1) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.5+5.5+5.5
Arrhenius(A=(4.63468e+11,'cm^3/(mol*s)'), n=-0.049, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -47.54
! Library reaction: Unclassified CH3(18)+C2H2O(171)=CH4(1)+HCCO(20) 4.634680e+11 -0.049 0.000
329. OH(8) + C2H2O(171) ⇔ H2O(3) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.3+6.7+6.9
Arrhenius(A=(7.10293e+14,'cm^3/(mol*s)'), n=-0.416, Ea=(5.748,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -63.04
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -62.22
! Library reaction: Unclassified OH(8)+C2H2O(171)=H2O(3)+HCCO(20) 7.102930e+14 -0.416 5.748
330. CH2(T)(17) + C2H2O(171) ⇔ CH3(18) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.6+5.6+5.6
Arrhenius(A=(4.04827e+11,'cm^3/(mol*s)'), n=-0.015, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.88
S298 (cal/mol*K) = -4.14
G298 (kcal/mol) = -53.64
! Library reaction: Unclassified CH2(T)(17)+C2H2O(171)=CH3(18)+HCCO(20) 4.048270e+11 -0.015 0.000
331. H(6) + C2H2O(171) ⇔ H2(9) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.48466e+12,'cm^3/(mol*s)'), n=0, Ea=(0.237,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -48.48
S298 (cal/mol*K) = -0.05
G298 (kcal/mol) = -48.47
! Library reaction: Unclassified H(6)+C2H2O(171)=H2(9)+HCCO(20) 1.484660e+12 0.000 0.237
332. C2H2O(171) + C2H3(28) ⇔ HCCO(20) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.71
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -52.54
! Library reaction: Unclassified C2H2O(171)+C2H3(28)=HCCO(20)+C2H4(29) 2.558520e+10 0.526 0.000
333. C2H2O(171) + C2H5(31) ⇔ HCCO(20) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -45.03
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -42.90
! Library reaction: Unclassified C2H2O(171)+C2H5(31)=HCCO(20)+C2H6(30) 2.558520e+10 0.526 0.000
334. C2H(21) + C2H2O(171) ⇔ HCCO(20) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.76044e+10,'cm^3/(mol*s)'), n=0.516, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -77.61
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -75.57
! Library reaction: Unclassified C2H(21)+C2H2O(171)=HCCO(20)+C2H2(22) 2.760440e+10 0.516 0.000
335. H(6) + HCCO(20) ⇔ C2H2O(171) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.1+5.9+6.3+6.3
log10(k(10 bar)/[mole,m,s]) +5.7+6.4+7.0+7.1
Chebyshev(coeffs=[[11.48,1.359,-0.2861,-0.05375],[0.2158,0.03653,0.01753,0.005305],[0.5468,0.1533,0.05288,-0.00264],[0.04316,0.1201,0.05339,0.007089],[-0.1473,0.02477,0.02082,0.01102],[-0.1033,-0.02546,-0.006251,0.004465]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -55.72
S298 (cal/mol*K) = -23.55
G298 (kcal/mol) = -48.71
! Library reaction: Unclassified H(6)+HCCO(20)(+M)=C2H2O(171)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.148e+01 1.359e+00 -2.861e-01 -5.375e-02 / CHEB/ 2.158e-01 3.653e-02 1.753e-02 5.305e-03 / CHEB/ 5.468e-01 1.533e-01 5.288e-02 -2.640e-03 / CHEB/ 4.316e-02 1.201e-01 5.339e-02 7.089e-03 / CHEB/ -1.473e-01 2.477e-02 2.082e-02 1.102e-02 / CHEB/ -1.033e-01 -2.546e-02 -6.251e-03 4.465e-03 /
336. HCO(16) + C2H2O(171) ⇔ CH2O(19) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.6224e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = -5.18
G298 (kcal/mol) = -31.03
! Library reaction: Unclassified HCO(16)+C2H2O(171)=CH2O(19)+HCCO(20) 2.622400e+10 0.521 0.000
337. O(7) + C2H2O(171) ⇔ OH(8) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.3+6.7+7.0
Arrhenius(A=(5.52251e+09,'cm^3/(mol*s)'), n=1.067, Ea=(2.804,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -47.08
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = -47.56
! Library reaction: Unclassified O(7)+C2H2O(171)=OH(8)+HCCO(20) 5.522510e+09 1.067 2.804
338. C2H2O(171) ⇔ CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.1+9.1+9.3+9.3
log10(k(10 bar)/[mole,m,s]) +9.1+10.0+10.3+10.3
Chebyshev(coeffs=[[8.145,1.891,-0.07614,-0.03365],[1.287,0.1311,0.06113,0.02528],[-0.07506,0.006628,-0.007889,4.335e-05],[-0.05467,0.01858,-0.0009727,0.0001236],[-0.07122,0.0205,0.003011,0.001552],[-0.05104,0.009208,-0.0003966,0.0005575]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -49.81
! Library reaction: Unclassified C2H2O(171)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.145e+00 1.891e+00 -7.614e-02 -3.365e-02 / CHEB/ 1.287e+00 1.311e-01 6.113e-02 2.528e-02 / CHEB/ -7.506e-02 6.628e-03 -7.889e-03 4.335e-05 / CHEB/ -5.467e-02 1.858e-02 -9.727e-04 1.236e-04 / CHEB/ -7.122e-02 2.050e-02 3.011e-03 1.552e-03 / CHEB/ -5.104e-02 9.208e-03 -3.966e-04 5.575e-04 /
339. O(7) + C2H2(22) ⇔ C2H2O(171) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.1+3.9+4.1+4.1
log10(k(10 bar)/[mole,m,s]) +4.1+4.8+5.1+5.0
Chebyshev(coeffs=[[9.303,1.907,-0.0584,-0.02665],[0.7103,0.02332,0.0135,0.005115],[0.1176,0.02939,0.01812,0.007982],[-0.04082,0.008591,0.005672,0.002874],[-0.07823,0.004681,0.003023,0.001476],[-0.06114,0.000322,0.0002719,0.0001933]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -75.12
S298 (cal/mol*K) = -23.75
G298 (kcal/mol) = -68.04
! Library reaction: Unclassified O(7)+C2H2(22)(+M)=C2H2O(171)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.303e+00 1.907e+00 -5.840e-02 -2.665e-02 / CHEB/ 7.103e-01 2.332e-02 1.350e-02 5.115e-03 / CHEB/ 1.176e-01 2.939e-02 1.812e-02 7.982e-03 / CHEB/ -4.082e-02 8.591e-03 5.672e-03 2.874e-03 / CHEB/ -7.823e-02 4.681e-03 3.023e-03 1.476e-03 / CHEB/ -6.114e-02 3.220e-04 2.719e-04 1.933e-04 /
340. O(7) + C2H2(22) ⇔ CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.1+4.3+4.1+3.8
log10(k(10 bar)/[mole,m,s]) +5.0+5.2+5.1+4.8
Chebyshev(coeffs=[[9.895,1.876,-0.07912,-0.03743],[0.1349,0.04259,0.02681,0.01241],[-0.2286,0.03118,0.01938,0.008701],[-0.137,0.008032,0.005228,0.002579],[-0.07544,0.004362,0.00274,0.001266],[-0.02216,0.000747,0.0005189,0.000288]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -125.72
S298 (cal/mol*K) = -26.42
G298 (kcal/mol) = -117.85
! Library reaction: Unclassified O(7)+C2H2(22)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.895e+00 1.876e+00 -7.912e-02 -3.743e-02 / CHEB/ 1.349e-01 4.259e-02 2.681e-02 1.241e-02 / CHEB/ -2.286e-01 3.118e-02 1.938e-02 8.701e-03 / CHEB/ -1.370e-01 8.032e-03 5.228e-03 2.579e-03 / CHEB/ -7.544e-02 4.362e-03 2.740e-03 1.266e-03 / CHEB/ -2.216e-02 7.470e-04 5.189e-04 2.880e-04 /
341. O(7) + C2H2(22) ⇔ C2H2O(603) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.3+2.7+2.7+2.6
log10(k(10 bar)/[mole,m,s]) +3.3+3.6+3.7+3.6
Chebyshev(coeffs=[[8.261,1.911,-0.05588,-0.02559],[0.4527,0.02746,0.0161,0.006311],[-0.08465,0.02992,0.01854,0.00826],[-0.06149,0.007841,0.005258,0.002739],[-0.02352,0.003875,0.002543,0.00128],[-0.0164,-0.0001711,-2.964e-05,6.222e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -49.02
S298 (cal/mol*K) = -26.03
G298 (kcal/mol) = -41.26
! Library reaction: Unclassified O(7)+C2H2(22)(+M)=C2H2O(603)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.261e+00 1.911e+00 -5.588e-02 -2.559e-02 / CHEB/ 4.527e-01 2.746e-02 1.610e-02 6.311e-03 / CHEB/ -8.465e-02 2.992e-02 1.854e-02 8.260e-03 / CHEB/ -6.149e-02 7.841e-03 5.258e-03 2.739e-03 / CHEB/ -2.352e-02 3.875e-03 2.543e-03 1.280e-03 / CHEB/ -1.640e-02 -1.711e-04 -2.964e-05 6.222e-05 /
342. H(6) + HCCO(20) ⇔ C2H2O(603) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.9+4.4+4.6+4.6
log10(k(10 bar)/[mole,m,s]) +4.4+4.9+5.3+5.4
Chebyshev(coeffs=[[10.05,1.391,-0.2743,-0.05349],[0.08028,0.08073,0.03493,0.006777],[0.3597,0.1728,0.06221,-0.0004627],[0.001484,0.1167,0.05375,0.008707],[-0.1041,0.01426,0.01622,0.01055],[-0.05755,-0.02871,-0.009093,0.002988]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -29.63
S298 (cal/mol*K) = -25.83
G298 (kcal/mol) = -21.93
! Library reaction: Unclassified H(6)+HCCO(20)(+M)=C2H2O(603)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.005e+01 1.391e+00 -2.743e-01 -5.349e-02 / CHEB/ 8.028e-02 8.073e-02 3.493e-02 6.777e-03 / CHEB/ 3.597e-01 1.728e-01 6.221e-02 -4.627e-04 / CHEB/ 1.484e-03 1.167e-01 5.375e-02 8.707e-03 / CHEB/ -1.041e-01 1.426e-02 1.622e-02 1.055e-02 / CHEB/ -5.755e-02 -2.871e-02 -9.093e-03 2.988e-03 /
343. C2H2O(603) ⇔ CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.8+9.6+9.4+9.1
log10(k(10 bar)/[mole,m,s]) +10.8+10.7+10.4+10.2
Chebyshev(coeffs=[[9.625,2.117,-0.03812,-0.003223],[-0.469,0.2017,-0.04741,0.006763],[-0.2212,0.1304,-0.03118,0.0005233],[-0.1207,0.07225,-0.01157,-0.001158],[-0.06687,0.03352,-0.001885,-0.001099],[-0.02284,0.01304,0.001238,-0.0001882]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -76.59
! Library reaction: Unclassified C2H2O(603)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.625e+00 2.117e+00 -3.812e-02 -3.223e-03 / CHEB/ -4.690e-01 2.017e-01 -4.741e-02 6.763e-03 / CHEB/ -2.212e-01 1.304e-01 -3.118e-02 5.233e-04 / CHEB/ -1.207e-01 7.225e-02 -1.157e-02 -1.158e-03 / CHEB/ -6.687e-02 3.352e-02 -1.885e-03 -1.099e-03 / CHEB/ -2.284e-02 1.304e-02 1.238e-03 -1.882e-04 /
344. C2H2O(603) ⇔ C2H2O(171) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.5+8.0+8.4+8.4
log10(k(10 bar)/[mole,m,s]) +8.9+9.2+9.6+9.7
Chebyshev(coeffs=[[8.013,2.601,0.1547,0.04409],[0.1738,-0.07895,-0.2237,-0.007438],[0.1706,0.1226,-0.08821,-0.02602],[0.009896,0.1017,-0.01623,-0.01136],[-0.05616,0.05309,0.007073,-0.0005208],[-0.05714,0.02068,0.009107,0.003466]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -26.10
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -26.78
! Library reaction: Unclassified C2H2O(603)(+M)=C2H2O(171)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.013e+00 2.601e+00 1.547e-01 4.409e-02 / CHEB/ 1.738e-01 -7.895e-02 -2.237e-01 -7.438e-03 / CHEB/ 1.706e-01 1.226e-01 -8.821e-02 -2.602e-02 / CHEB/ 9.896e-03 1.017e-01 -1.623e-02 -1.136e-02 / CHEB/ -5.616e-02 5.309e-02 7.073e-03 -5.208e-04 / CHEB/ -5.714e-02 2.068e-02 9.107e-03 3.466e-03 /
345. OH(8) + C2H3(28) ⇔ H(6) + CH3CO(33) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.5+6.5+6.5
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -30.11
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = -27.58
! Library reaction: Unclassified OH(8)+C2H3(28)=H(6)+CH3CO(33) 3.000000e+12 0.000 0.000
352. O2(2) + CH3CO(33) ⇔ HO2(12) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+4.4+4.4+4.4
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.21
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -6.78
! Library reaction: Unclassified O2(2)+CH3CO(33)=HO2(12)+CH2CO(27) 2.300000e+10 0.000 0.000
353. CH3(18) + CH3CO(33) ⇔ CH4(1) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.02
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -60.32
! Library reaction: Unclassified CH3(18)+CH3CO(33)=CH4(1)+CH2CO(27) 6.080000e+12 0.000 0.000
355. CO(14) + CH4(1) ⇔ H(6) + CH3CO(33) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.3-13.4-6.2-2.6
log10(k(10 bar)/[mole,m,s]) -34.8-13.5-6.3-2.6
Chebyshev(coeffs=[[-25.57,-0.5278,-0.2065,-0.02194],[30.82,0.5057,0.1712,-0.002333],[0.2553,0.07517,0.05044,0.01922],[0.03665,-0.03052,-0.00324,0.007572],[0.003177,-0.02201,-0.009909,-0.001071],[-0.008495,-0.007631,-0.005437,-0.002228]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 93.76
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = 93.86
! Library reaction: Unclassified CO(14)+CH4(1)(+M)=H(6)+CH3CO(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.557e+01 -5.278e-01 -2.065e-01 -2.194e-02 / CHEB/ 3.082e+01 5.057e-01 1.712e-01 -2.333e-03 / CHEB/ 2.553e-01 7.517e-02 5.044e-02 1.922e-02 / CHEB/ 3.665e-02 -3.052e-02 -3.240e-03 7.572e-03 / CHEB/ 3.177e-03 -2.201e-02 -9.909e-03 -1.071e-03 / CHEB/ -8.495e-03 -7.631e-03 -5.437e-03 -2.228e-03 /
356. CO(14) + C2H5(31) ⇔ CH2(S)(24) + CH3CO(33) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.1-13.7-6.5-2.9
log10(k(10 bar)/[mole,m,s]) -35.1-13.7-6.5-2.9
Chebyshev(coeffs=[[-26.23,-0.0005992,-0.000417,-0.0002314],[31.45,0.0003354,0.0002333,0.0001294],[0.02014,-0.000207,-0.000144,-7.988e-05],[0.0198,-8.232e-05,-5.729e-05,-3.18e-05],[0.008081,6.324e-06,4.398e-06,2.438e-06],[0.002281,2.781e-06,1.94e-06,1.081e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 97.78
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = 96.63
! Library reaction: Unclassified CO(14)+C2H5(31)(+M)=CH2(S)(24)+CH3CO(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.623e+01 -5.992e-04 -4.170e-04 -2.314e-04 / CHEB/ 3.145e+01 3.354e-04 2.333e-04 1.294e-04 / CHEB/ 2.014e-02 -2.070e-04 -1.440e-04 -7.988e-05 / CHEB/ 1.980e-02 -8.232e-05 -5.729e-05 -3.180e-05 / CHEB/ 8.081e-03 6.324e-06 4.398e-06 2.438e-06 / CHEB/ 2.281e-03 2.781e-06 1.940e-06 1.081e-06 /
357. CH2(T)(17) + CH3CO(33) ⇔ CH3(18) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+7.9+7.9
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=-0, Ea=(0.311,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -67.65
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -66.43
! Library reaction: Unclassified CH2(T)(17)+CH3CO(33)=CH3(18)+CH2CO(27) 9.030000e+13 -0.000 0.311
358. H(6) + CH3CO(33) ⇔ H2(9) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.1+7.1
Arrhenius(A=(1.3434e+13,'cm^3/(mol*s)'), n=0, Ea=(0.358,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.25
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -61.25
! Library reaction: Unclassified H(6)+CH3CO(33)=H2(9)+CH2CO(27) 1.343403e+13 0.000 0.358
359. HCO(16) + CH3CO(33) ⇔ CH2O(19) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+5.9
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0.711,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -45.35
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -43.82
! Library reaction: Unclassified HCO(16)+CH3CO(33)=CH2O(19)+CH2CO(27) 9.999990e+11 0.000 0.711
360. C2H3(28) + CH3CO(33) ⇔ CH2CO(27) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -65.32
! Library reaction: Unclassified C2H3(28)+CH3CO(33)=CH2CO(27)+C2H4(29) 9.999990e+11 0.000 0.000
361. C2H(21) + CH3CO(33) ⇔ C2H2(22) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -90.38
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -88.35
! Library reaction: Unclassified C2H(21)+CH3CO(33)=C2H2(22)+CH2CO(27) 9.999990e+11 0.000 0.000
362. CH3CO(33) + C2H5(31) ⇔ CH2CO(27) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -57.80
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -55.68
! Library reaction: Unclassified CH3CO(33)+C2H5(31)=CH2CO(27)+C2H6(30) 9.999990e+11 0.000 0.000
363. HO2(12) + CH3CO(33) ⇔ H2O2(13) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(5.19615e+11,'cm^3/(mol*s)'), n=0, Ea=(0.089,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -44.56
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -43.81
! Library reaction: Unclassified HO2(12)+CH3CO(33)=H2O2(13)+CH2CO(27) 5.196150e+11 0.000 0.089
364. CH3(18) + CH2CO(27) ⇔ CH2(T)(17) + CH3CO(33) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.4-6.6-1.7+0.8
log10(k(10 bar)/[mole,m,s]) -21.4-6.6-1.7+0.8
Chebyshev(coeffs=[[-13.5,-0.09871,-0.06325,-0.03026],[21.79,0.1067,0.06664,0.03022],[-0.03056,-0.008118,-0.003427,3.955e-05],[0.01247,-0.008481,-0.005552,-0.002756],[0.007092,0.001859,0.0007559,-5.505e-05],[-0.002151,-0.002784,-0.001724,-0.0007704]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 67.65
S298 (cal/mol*K) = 4.10
G298 (kcal/mol) = 66.43
! Library reaction: Unclassified CH3(18)+CH2CO(27)(+M)=CH2(T)(17)+CH3CO(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.350e+01 -9.871e-02 -6.325e-02 -3.026e-02 / CHEB/ 2.179e+01 1.067e-01 6.664e-02 3.022e-02 / CHEB/ -3.056e-02 -8.118e-03 -3.427e-03 3.955e-05 / CHEB/ 1.247e-02 -8.481e-03 -5.552e-03 -2.756e-03 / CHEB/ 7.092e-03 1.859e-03 7.559e-04 -5.505e-05 / CHEB/ -2.151e-03 -2.784e-03 -1.724e-03 -7.704e-04 /
365. HCCO(20) + CH3CO(33) ⇔ CH2CO(27) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -63.37
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -62.59
! Library reaction: Unclassified HCCO(20)+CH3CO(33)=CH2CO(27)+CH2CO(27) 9.999990e+11 0.000 0.000
366. CH3(18) + CH2CO(27) ⇔ CH2(S)(24) + CH3CO(33) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.6-11.7-5.8-2.8
log10(k(10 bar)/[mole,m,s]) -28.6-11.7-5.8-2.8
Chebyshev(coeffs=[[-20.18,-0.0005858,-0.0004076,-0.0002262],[24.9,0.0003543,0.0002465,0.0001367],[0.1902,-0.0001942,-0.0001351,-7.493e-05],[0.1212,-7.457e-05,-5.19e-05,-2.881e-05],[0.04294,9.854e-06,6.853e-06,3.8e-06],[0.0236,3.681e-06,2.566e-06,1.428e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 76.63
S298 (cal/mol*K) = 2.66
G298 (kcal/mol) = 75.84
! Library reaction: Unclassified CH3(18)+CH2CO(27)(+M)=CH2(S)(24)+CH3CO(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.018e+01 -5.858e-04 -4.076e-04 -2.262e-04 / CHEB/ 2.490e+01 3.543e-04 2.465e-04 1.367e-04 / CHEB/ 1.902e-01 -1.942e-04 -1.351e-04 -7.493e-05 / CHEB/ 1.212e-01 -7.457e-05 -5.190e-05 -2.881e-05 / CHEB/ 4.294e-02 9.854e-06 6.853e-06 3.800e-06 / CHEB/ 2.360e-02 3.681e-06 2.566e-06 1.428e-06 /
367. H(6) + CH2CO(27) ⇔ CH3CO(33) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.0+2.4+2.8+3.0
log10(k(10 bar)/[mole,m,s]) +3.0+3.4+3.8+4.0
Chebyshev(coeffs=[[8.069,1.996,-0.002739,-0.001514],[0.9146,0.00403,0.002794,0.001541],[0.09295,-0.000625,-0.0004312,-0.000236],[0.0982,-0.0002642,-0.0001841,-0.0001024],[0.05985,-5.016e-05,-3.504e-05,-1.957e-05],[0.02231,1.409e-05,9.779e-06,5.404e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -42.95
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = -35.92
! Library reaction: Unclassified H(6)+CH2CO(27)(+M)=CH3CO(33)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.069e+00 1.996e+00 -2.739e-03 -1.514e-03 / CHEB/ 9.146e-01 4.030e-03 2.794e-03 1.541e-03 / CHEB/ 9.295e-02 -6.250e-04 -4.312e-04 -2.360e-04 / CHEB/ 9.820e-02 -2.642e-04 -1.841e-04 -1.024e-04 / CHEB/ 5.985e-02 -5.016e-05 -3.504e-05 -1.957e-05 / CHEB/ 2.231e-02 1.409e-05 9.779e-06 5.404e-06 /
368. O(7) + HCO(16) ⇔ CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.5-2.9-2.4-2.1
log10(k(10 bar)/[mole,m,s]) -2.5-1.9-1.4-1.0
Chebyshev(coeffs=[[2.84,2,-2.001e-05,-1.111e-05],[0.8562,-9.481e-06,-6.599e-06,-3.664e-06],[0.3524,-3.304e-06,-2.3e-06,-1.277e-06],[0.1193,-1.79e-07,-1.245e-07,-6.913e-08],[0.03852,1.965e-07,1.368e-07,7.595e-08],[0.003037,2.738e-07,1.906e-07,1.058e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -113.01
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -103.50
! Library reaction: Unclassified O(7)+HCO(16)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.840e+00 2.000e+00 -2.001e-05 -1.111e-05 / CHEB/ 8.562e-01 -9.481e-06 -6.599e-06 -3.664e-06 / CHEB/ 3.524e-01 -3.304e-06 -2.300e-06 -1.277e-06 / CHEB/ 1.193e-01 -1.790e-07 -1.245e-07 -6.913e-08 / CHEB/ 3.852e-02 1.965e-07 1.368e-07 7.595e-08 / CHEB/ 3.037e-03 2.738e-07 1.906e-07 1.058e-07 /
369. CHO2(121) ⇔ CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.6+0.1+2.1+3.0
log10(k(10 bar)/[mole,m,s]) -3.6+2.1+4.1+5.0
Chebyshev(coeffs=[[-4.872,3.99,-0.006727,-0.003706],[8.437,-0.002674,-0.001835,-0.0009947],[-0.00213,-0.001209,-0.0008287,-0.0004482],[-0.01342,-0.0002418,-0.0001633,-8.608e-05],[-0.01351,-9.56e-05,-6.435e-05,-3.373e-05],[-0.01563,-3.809e-05,-2.546e-05,-1.318e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08
! Library reaction: Unclassified CHO2(121)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.872e+00 3.990e+00 -6.727e-03 -3.706e-03 / CHEB/ 8.437e+00 -2.674e-03 -1.835e-03 -9.947e-04 / CHEB/ -2.130e-03 -1.209e-03 -8.287e-04 -4.482e-04 / CHEB/ -1.342e-02 -2.418e-04 -1.633e-04 -8.608e-05 / CHEB/ -1.351e-02 -9.560e-05 -6.435e-05 -3.373e-05 / CHEB/ -1.563e-02 -3.809e-05 -2.546e-05 -1.318e-05 /
370. CHO2(125) + CH3(18) ⇔ CO2(15) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.59
S298 (cal/mol*K) = -10.96
G298 (kcal/mol) = -100.32
! Library reaction: Unclassified CHO2(125)+CH3(18)=CO2(15)+CH4(1) 8.490000e+13 -0.000 0.000
371. OH(8) + CHO2(125) ⇔ H2O(3) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -117.37
S298 (cal/mol*K) = -7.94
G298 (kcal/mol) = -115.01
! Library reaction: Unclassified OH(8)+CHO2(125)=H2O(3)+CO2(15) 2.410000e+13 0.000 0.000
372. CHO2(125) + CH2(T)(17) ⇔ CO2(15) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -109.21
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -106.43
! Library reaction: Unclassified CHO2(125)+CH2(T)(17)=CO2(15)+CH3(18) 1.210000e+12 -0.000 0.000
373. O2(2) + CHO2(125) ⇔ HO2(12) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -46.78
! Library reaction: Unclassified O2(2)+CHO2(125)=HO2(12)+CO2(15) 1.144180e+13 -0.000 0.000
374. H(6) + CHO2(125) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.82
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -101.25
! Library reaction: Unclassified H(6)+CHO2(125)=H2(9)+CO2(15) 2.000000e+13 0.000 0.000
375. HCO(16) + CHO2(125) ⇔ CO2(15) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.91
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = -83.82
! Library reaction: Unclassified HCO(16)+CHO2(125)=CO2(15)+CH2O(19) 1.810000e+14 0.000 0.000
376. CHO2(125) + C2H3(28) ⇔ CO2(15) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -109.05
S298 (cal/mol*K) = -12.50
G298 (kcal/mol) = -105.33
! Library reaction: Unclassified CHO2(125)+C2H3(28)=CO2(15)+C2H4(29) 3.010000e+13 0.000 0.000
377. CHO2(125) + C2H5(31) ⇔ CO2(15) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.3
Arrhenius(A=(9.24918e+13,'cm^3/(mol*s)'), n=-0.499, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.36
S298 (cal/mol*K) = -12.36
G298 (kcal/mol) = -95.68
! Library reaction: Unclassified CHO2(125)+C2H5(31)=CO2(15)+C2H6(30) 9.249180e+13 -0.499 0.000
378. HO2(12) + CHO2(125) ⇔ H2O2(13) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.13
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = -83.81
! Library reaction: Unclassified HO2(12)+CHO2(125)=H2O2(13)+CO2(15) 1.210000e+13 0.000 0.000
379. CHO2(125) + C2H(21) ⇔ CO2(15) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -131.94
S298 (cal/mol*K) = -12.03
G298 (kcal/mol) = -128.36
! Library reaction: Unclassified CHO2(125)+C2H(21)=CO2(15)+C2H2(22) 1.203330e+13 -0.000 0.000
380. HO2(12) + CO2(15) ⇔ O2(2) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.7-4.2-0.7+1.0
log10(k(10 bar)/[mole,m,s]) -15.3-4.4-0.8+0.9
Chebyshev(coeffs=[[-7.56,-0.6663,-0.1778,-0.001476],[15.59,0.616,0.1192,-0.02343],[-0.01435,0.06104,0.03967,0.008339],[-0.02919,-0.03732,-0.0006172,0.00489],[-0.01463,-0.02267,-0.006863,0.0005724],[-0.004118,-0.005943,-0.00383,-0.0007144]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 47.78
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = 46.78
! Library reaction: Unclassified HO2(12)+CO2(15)(+M)=O2(2)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.560e+00 -6.663e-01 -1.778e-01 -1.476e-03 / CHEB/ 1.559e+01 6.160e-01 1.192e-01 -2.343e-02 / CHEB/ -1.435e-02 6.104e-02 3.967e-02 8.339e-03 / CHEB/ -2.919e-02 -3.732e-02 -6.172e-04 4.890e-03 / CHEB/ -1.463e-02 -2.267e-02 -6.863e-03 5.724e-04 / CHEB/ -4.118e-03 -5.943e-03 -3.830e-03 -7.144e-04 /
381. O(7) + CHO2(125) ⇔ OH(8) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -101.42
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -100.34
! Library reaction: Unclassified O(7)+CHO2(125)=OH(8)+CO2(15) 9.040000e+13 -0.000 0.000
382. CHO2(125) ⇔ H(6) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+7.9+8.6+8.9
log10(k(10 bar)/[mole,m,s]) +5.9+8.5+9.4+9.8
Chebyshev(coeffs=[[5.759,0.9709,-0.1152,-0.0001988],[3.374,0.7758,0.03134,-0.01439],[-0.01191,0.1034,0.03705,0.004615],[-0.0001214,-0.008341,0.002579,0.00219],[0.008767,-0.003769,-0.001059,-0.0003809],[0.002022,0.001423,0.000297,-9.383e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 1.39
S298 (cal/mol*K) = 18.35
G298 (kcal/mol) = -4.08
! Library reaction: Unclassified CHO2(125)(+M)=H(6)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.759e+00 9.709e-01 -1.152e-01 -1.988e-04 / CHEB/ 3.374e+00 7.758e-01 3.134e-02 -1.439e-02 / CHEB/ -1.191e-02 1.034e-01 3.705e-02 4.615e-03 / CHEB/ -1.214e-04 -8.341e-03 2.579e-03 2.190e-03 / CHEB/ 8.767e-03 -3.769e-03 -1.059e-03 -3.809e-04 / CHEB/ 2.022e-03 1.423e-03 2.970e-04 -9.383e-05 /
383. C(4) + CHO2(125) ⇔ CO2(15) + CH(5) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.65
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -79.38
! Library reaction: Unclassified C(4)+CHO2(125)=CO2(15)+CH(5) 1.210000e+12 -0.000 0.000
384. CH(5) + CHO2(125) ⇔ CO2(15) + CH2(S)(24) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -90.57
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -88.30
! Library reaction: Unclassified CH(5)+CHO2(125)=CO2(15)+CH2(S)(24) 8.490000e+13 -0.000 0.000
385. CHO2(125) + HCCO(20) ⇔ CO2(15) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -104.94
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -102.60
! Library reaction: Unclassified CHO2(125)+HCCO(20)=CO2(15)+CH2CO(27) 3.010000e+13 0.000 0.000
386. CO2(15) + CH2CO(27) ⇔ CHO2(125) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.3-14.4-7.0-3.3
log10(k(10 bar)/[mole,m,s]) -37.6-14.6-7.1-3.5
Chebyshev(coeffs=[[-28.64,-0.4596,-0.2225,-0.05259],[33.66,0.3173,0.1199,-0.001012],[-0.1873,-0.02801,0.005744,0.01639],[-0.1025,-0.02659,-0.009827,0.001998],[-0.03408,0.01863,0.00468,-0.002533],[-0.01889,0.005893,0.003948,0.001372]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.94
S298 (cal/mol*K) = 7.87
G298 (kcal/mol) = 102.60
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CHO2(125)+HCCO(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.864e+01 -4.596e-01 -2.225e-01 -5.259e-02 / CHEB/ 3.366e+01 3.173e-01 1.199e-01 -1.012e-03 / CHEB/ -1.873e-01 -2.801e-02 5.744e-03 1.639e-02 / CHEB/ -1.025e-01 -2.659e-02 -9.827e-03 1.998e-03 / CHEB/ -3.408e-02 1.863e-02 4.680e-03 -2.533e-03 / CHEB/ -1.889e-02 5.893e-03 3.948e-03 1.372e-03 /
387. OH(8) + CO(14) ⇔ CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.9-1.9-1.8-1.7
log10(k(10 bar)/[mole,m,s]) -0.9-0.9-0.8-0.8
Chebyshev(coeffs=[[4.13,1.977,-0.01598,-0.008604],[0.0586,0.002779,0.002041,0.001228],[0.0534,-0.008416,-0.005597,-0.002871],[0.03251,-0.003736,-0.002455,-0.001232],[0.006889,-0.00204,-0.001313,-0.0006323],[-0.007514,-0.0007602,-0.0004662,-0.0002024]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -25.89
S298 (cal/mol*K) = -31.00
G298 (kcal/mol) = -16.65
! Library reaction: Unclassified OH(8)+CO(14)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.130e+00 1.977e+00 -1.598e-02 -8.604e-03 / CHEB/ 5.860e-02 2.779e-03 2.041e-03 1.228e-03 / CHEB/ 5.340e-02 -8.416e-03 -5.597e-03 -2.871e-03 / CHEB/ 3.251e-02 -3.736e-03 -2.455e-03 -1.232e-03 / CHEB/ 6.889e-03 -2.040e-03 -1.313e-03 -6.323e-04 / CHEB/ -7.514e-03 -7.602e-04 -4.662e-04 -2.024e-04 /
388. OH(8) + CO(14) ⇔ CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -10.1-6.5-5.3-4.8
log10(k(10 bar)/[mole,m,s]) -9.1-5.5-4.3-3.8
Chebyshev(coeffs=[[-3.54,1.991,-0.006382,-0.003517],[5.1,-0.001969,-0.00135,-0.0007298],[0.04389,-0.0008279,-0.0005664,-0.0003055],[-0.01678,-6.61e-05,-4.274e-05,-2.075e-05],[-0.01694,-1.9e-05,-1.193e-05,-5.448e-06],[-0.0106,-2.206e-06,-9.499e-07,4.953e-09]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -12.76
S298 (cal/mol*K) = -30.81
G298 (kcal/mol) = -3.58
! Library reaction: Unclassified OH(8)+CO(14)(+M)=CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.540e+00 1.991e+00 -6.382e-03 -3.517e-03 / CHEB/ 5.100e+00 -1.969e-03 -1.350e-03 -7.298e-04 / CHEB/ 4.389e-02 -8.279e-04 -5.664e-04 -3.055e-04 / CHEB/ -1.678e-02 -6.610e-05 -4.274e-05 -2.075e-05 / CHEB/ -1.694e-02 -1.900e-05 -1.193e-05 -5.448e-06 / CHEB/ -1.060e-02 -2.206e-06 -9.499e-07 4.953e-09 /
389. C2H2(22) + CH2CO(27) ⇔ HCCO(20) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.5-9.9-4.7-2.2
log10(k(10 bar)/[mole,m,s]) -25.7-9.9-4.7-2.2
Chebyshev(coeffs=[[-17.59,-0.2966,-0.161,-0.05258],[22.94,0.266,0.1297,0.02818],[-0.001861,0.006554,0.01281,0.01247],[-0.06603,-0.02938,-0.01462,-0.00299],[-0.05617,-0.01342,-0.008838,-0.004269],[-0.03626,0.002104,0.0004666,-0.0005847]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 70.57
S298 (cal/mol*K) = 6.62
G298 (kcal/mol) = 68.59
! Library reaction: Unclassified C2H2(22)+CH2CO(27)(+M)=HCCO(20)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.759e+01 -2.966e-01 -1.610e-01 -5.258e-02 / CHEB/ 2.294e+01 2.660e-01 1.297e-01 2.818e-02 / CHEB/ -1.861e-03 6.554e-03 1.281e-02 1.247e-02 / CHEB/ -6.603e-02 -2.938e-02 -1.462e-02 -2.990e-03 / CHEB/ -5.617e-02 -1.342e-02 -8.838e-03 -4.269e-03 / CHEB/ -3.626e-02 2.104e-03 4.666e-04 -5.847e-04 /
390. CH(5) + C2H3(28) ⇔ CH2(S)(24) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.4+6.3
Arrhenius(A=(4.38e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0.716,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.20
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -54.30
! Library reaction: Unclassified CH(5)+C2H3(28)=CH2(S)(24)+C2H2(22) 4.380000e+14 -0.680 0.716
391. OH(8) + C2H2(22) ⇔ H(6) + C2H2O(171) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.9-0.1+2.2+3.3
log10(k(10 bar)/[mole,m,s]) -6.9-0.1+2.2+3.2
Chebyshev(coeffs=[[-0.04102,-0.09226,-0.05964,-0.02902],[9.991,0.09396,0.05926,0.02743],[-0.01654,-0.002698,-0.0003664,0.001119],[-0.03004,-0.005917,-0.003921,-0.001988],[-0.02256,-0.00237,-0.001688,-0.0009707],[-0.01373,-0.0002757,-0.0002266,-0.0001576]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 27.69
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = 28.23
! Library reaction: Unclassified OH(8)+C2H2(22)(+M)=H(6)+C2H2O(171)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.102e-02 -9.226e-02 -5.964e-02 -2.902e-02 / CHEB/ 9.991e+00 9.396e-02 5.926e-02 2.743e-02 / CHEB/ -1.654e-02 -2.698e-03 -3.664e-04 1.119e-03 / CHEB/ -3.004e-02 -5.917e-03 -3.921e-03 -1.988e-03 / CHEB/ -2.256e-02 -2.370e-03 -1.688e-03 -9.707e-04 / CHEB/ -1.373e-02 -2.757e-04 -2.266e-04 -1.576e-04 /
392. O(7) + CHO2(125) ⇔ OH(8) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.6+6.1+5.4
log10(k(10 bar)/[mole,m,s]) +6.2+6.6+6.1+5.3
Chebyshev(coeffs=[[12.02,-0.04755,-0.02716,-0.01065],[-0.2254,-0.07985,-0.04441,-0.01637],[-0.4528,-0.04949,-0.02515,-0.007241],[-0.363,-0.02084,-0.007704,0.0003958],[-0.2278,-0.001969,0.00294,0.004316],[-0.1153,0.006549,0.006863,0.004974]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -101.42
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -100.34
! Library reaction: Unclassified O(7)+CHO2(125)(+M)=OH(8)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.202e+01 -4.755e-02 -2.716e-02 -1.065e-02 / CHEB/ -2.254e-01 -7.985e-02 -4.441e-02 -1.637e-02 / CHEB/ -4.528e-01 -4.949e-02 -2.515e-02 -7.241e-03 / CHEB/ -3.630e-01 -2.084e-02 -7.704e-03 3.958e-04 / CHEB/ -2.278e-01 -1.969e-03 2.940e-03 4.316e-03 / CHEB/ -1.153e-01 6.549e-03 6.863e-03 4.974e-03 /
394. CH3(18) + C2H(21) ⇔ C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.7+6.1+5.4+4.9
log10(k(10 bar)/[mole,m,s]) +7.5+7.0+6.4+5.9
Chebyshev(coeffs=[[12.14,1.709,-0.16,-0.05411],[-0.909,0.2376,0.1194,0.02934],[-0.4246,0.03817,0.02776,0.01548],[-0.1887,-0.001851,0.001483,0.003138],[-0.07295,-0.005465,-0.002869,-0.0007279],[-0.02098,-0.002826,-0.0019,-0.0009707]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -126.54
S298 (cal/mol*K) = -38.35
G298 (kcal/mol) = -115.11
! Library reaction: Unclassified CH3(18)+C2H(21)(+M)=C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.214e+01 1.709e+00 -1.600e-01 -5.411e-02 / CHEB/ -9.090e-01 2.376e-01 1.194e-01 2.934e-02 / CHEB/ -4.246e-01 3.817e-02 2.776e-02 1.548e-02 / CHEB/ -1.887e-01 -1.851e-03 1.483e-03 3.138e-03 / CHEB/ -7.295e-02 -5.465e-03 -2.869e-03 -7.279e-04 / CHEB/ -2.098e-02 -2.826e-03 -1.900e-03 -9.707e-04 /
395. CH3(18) + C2H(21) ⇔ CH2(S)(24) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.9+4.6+5.0+5.3
log10(k(10 bar)/[mole,m,s]) +3.8+4.5+5.0+5.3
Chebyshev(coeffs=[[10.1,-0.2513,-0.1392,-0.04785],[1.002,0.25,0.1301,0.03668],[0.2774,0.02085,0.01932,0.01389],[0.07483,-0.01493,-0.006834,-0.0006931],[0.01649,-0.009117,-0.005878,-0.002767],[0.00239,-0.002031,-0.00175,-0.001244]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -13.75
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = -12.52
! Library reaction: Unclassified CH3(18)+C2H(21)(+M)=CH2(S)(24)+C2H2(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.010e+01 -2.513e-01 -1.392e-01 -4.785e-02 / CHEB/ 1.002e+00 2.500e-01 1.301e-01 3.668e-02 / CHEB/ 2.774e-01 2.085e-02 1.932e-02 1.389e-02 / CHEB/ 7.483e-02 -1.493e-02 -6.834e-03 -6.931e-04 / CHEB/ 1.649e-02 -9.117e-03 -5.878e-03 -2.767e-03 / CHEB/ 2.390e-03 -2.031e-03 -1.750e-03 -1.244e-03 /
396. CH2(S)(24) + C2H2(22) ⇔ C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+5.0+4.5+4.0
log10(k(10 bar)/[mole,m,s]) +5.7+5.7+5.4+5.0
Chebyshev(coeffs=[[10.67,1.33,-0.2526,-0.02054],[-0.3924,0.5012,0.1391,-0.02542],[-0.3483,0.1184,0.06701,0.01568],[-0.1809,0.009574,0.01645,0.0121],[-0.07574,-0.01079,-0.001314,0.003744],[-0.02335,-0.008448,-0.003933,-0.0002466]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -112.80
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = -102.60
! Library reaction: Unclassified CH2(S)(24)+C2H2(22)(+M)=C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.067e+01 1.330e+00 -2.526e-01 -2.054e-02 / CHEB/ -3.924e-01 5.012e-01 1.391e-01 -2.542e-02 / CHEB/ -3.483e-01 1.184e-01 6.701e-02 1.568e-02 / CHEB/ -1.809e-01 9.574e-03 1.645e-02 1.210e-02 / CHEB/ -7.574e-02 -1.079e-02 -1.314e-03 3.744e-03 / CHEB/ -2.335e-02 -8.448e-03 -3.933e-03 -2.466e-04 /
397. CH2O2(59) ⇔ H2O(3) + CO(14) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.8+9.5+9.4+9.2
log10(k(10 bar)/[mole,m,s]) +9.6+10.4+10.4+10.2
Chebyshev(coeffs=[[8.38,1.609,-0.2216,-0.08257],[1.24,0.3965,0.2107,0.06585],[-0.3595,-0.006108,0.01069,0.01597],[-0.1399,-0.00909,-0.007117,-0.003328],[-0.04772,-0.01178,-0.005595,-0.001776],[-0.03509,0.003397,0.0001343,-0.001095]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -97.23
S298 (cal/mol*K) = 29.10
G298 (kcal/mol) = -105.90
! Library reaction: Unclassified CH2O2(59)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.380e+00 1.609e+00 -2.216e-01 -8.257e-02 / CHEB/ 1.240e+00 3.965e-01 2.107e-01 6.585e-02 / CHEB/ -3.595e-01 -6.108e-03 1.069e-02 1.597e-02 / CHEB/ -1.399e-01 -9.090e-03 -7.117e-03 -3.328e-03 / CHEB/ -4.772e-02 -1.178e-02 -5.595e-03 -1.776e-03 / CHEB/ -3.509e-02 3.397e-03 1.343e-04 -1.095e-03 /
398. C1OO1(207) ⇔ H2O(3) + CO(14) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+7.6+8.5+8.8
log10(k(10 bar)/[mole,m,s]) +5.1+8.6+9.4+9.8
Chebyshev(coeffs=[[4.198,1.584,-0.2351,-0.08706],[5.271,0.3946,0.207,0.06225],[-0.4208,-0.001351,0.01359,0.01705],[-0.09103,-0.005111,-0.0046,-0.002069],[-0.01451,-0.01118,-0.004771,-0.001095],[-0.007594,0.00385,0.0003185,-0.001024]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -82.37
S298 (cal/mol*K) = 39.92
G298 (kcal/mol) = -94.27
! Library reaction: Unclassified C1OO1(207)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.198e+00 1.584e+00 -2.351e-01 -8.706e-02 / CHEB/ 5.271e+00 3.946e-01 2.070e-01 6.225e-02 / CHEB/ -4.208e-01 -1.351e-03 1.359e-02 1.705e-02 / CHEB/ -9.103e-02 -5.111e-03 -4.600e-03 -2.069e-03 / CHEB/ -1.451e-02 -1.118e-02 -4.771e-03 -1.095e-03 / CHEB/ -7.594e-03 3.850e-03 3.185e-04 -1.024e-03 /
399. H2O(3) + CO(14) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.8-9.4-4.2-1.5
log10(k(10 bar)/[mole,m,s]) -25.8-9.9-4.4-1.6
Chebyshev(coeffs=[[-16.68,-1.209,-0.1502,0.01656],[22.33,0.9136,-0.02961,-0.03927],[0.3345,0.2669,0.09187,-0.01999],[0.05932,0.01692,0.05305,0.01184],[-0.003251,-0.0302,0.008927,0.01257],[-0.0009014,-0.01958,-0.006945,0.004183]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -9.95
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -6.98
! Library reaction: Unclassified H2O(3)+CO(14)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.668e+01 -1.209e+00 -1.502e-01 1.656e-02 / CHEB/ 2.233e+01 9.136e-01 -2.961e-02 -3.927e-02 / CHEB/ 3.345e-01 2.669e-01 9.187e-02 -1.999e-02 / CHEB/ 5.932e-02 1.692e-02 5.305e-02 1.184e-02 / CHEB/ -3.251e-03 -3.020e-02 8.927e-03 1.257e-02 / CHEB/ -9.014e-04 -1.958e-02 -6.945e-03 4.183e-03 /
400. H(6) + CHO2(121) ⇔ H2O(3) + CO(14) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.5+7.5+7.4
log10(k(10 bar)/[mole,m,s]) +7.4+7.5+7.4+7.4
Chebyshev(coeffs=[[13.32,-0.156,-0.09375,-0.03926],[0.1479,0.1806,0.1044,0.03973],[-0.05367,-0.0168,-0.004363,0.003645],[-0.02959,-0.00689,-0.00549,-0.003449],[-0.01263,-0.004162,-0.002739,-0.001424],[-0.002784,0.001626,0.000661,-1.984e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -106.00
S298 (cal/mol*K) = 4.52
G298 (kcal/mol) = -107.35
! Library reaction: Unclassified H(6)+CHO2(121)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.332e+01 -1.560e-01 -9.375e-02 -3.926e-02 / CHEB/ 1.479e-01 1.806e-01 1.044e-01 3.973e-02 / CHEB/ -5.367e-02 -1.680e-02 -4.363e-03 3.645e-03 / CHEB/ -2.959e-02 -6.890e-03 -5.490e-03 -3.449e-03 / CHEB/ -1.263e-02 -4.162e-03 -2.739e-03 -1.424e-03 / CHEB/ -2.784e-03 1.626e-03 6.610e-04 -1.984e-05 /
401. H(6) + CHO2(125) ⇔ H2O(3) + CO(14) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+5.7+5.2+4.9
log10(k(10 bar)/[mole,m,s]) +6.1+5.6+5.2+4.9
Chebyshev(coeffs=[[11.82,-0.3162,-0.1641,-0.04746],[-0.7648,0.3291,0.1549,0.02971],[-0.2822,0.002868,0.01843,0.02027],[-0.1191,-0.01202,-0.006341,-0.0006336],[-0.0549,-0.00984,-0.006024,-0.002791],[-0.02213,-4.742e-05,-0.001264,-0.001582]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -92.87
S298 (cal/mol*K) = 4.70
G298 (kcal/mol) = -94.27
! Library reaction: Unclassified H(6)+CHO2(125)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.182e+01 -3.162e-01 -1.641e-01 -4.746e-02 / CHEB/ -7.648e-01 3.291e-01 1.549e-01 2.971e-02 / CHEB/ -2.822e-01 2.868e-03 1.843e-02 2.027e-02 / CHEB/ -1.191e-01 -1.202e-02 -6.341e-03 -6.336e-04 / CHEB/ -5.490e-02 -9.840e-03 -6.024e-03 -2.791e-03 / CHEB/ -2.213e-02 -4.742e-05 -1.264e-03 -1.582e-03 /
402. O(7) + CH2O(19) ⇔ H2O(3) + CO(14) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+2.5+2.1+1.6
log10(k(10 bar)/[mole,m,s]) +2.1+2.5+2.1+1.6
Chebyshev(coeffs=[[7.602,-0.04104,-0.02786,-0.01483],[0.6716,0.04588,0.03089,0.01621],[-0.6792,-0.004947,-0.00304,-0.001323],[-0.228,-0.001165,-0.0008818,-0.0005525],[-0.07727,-0.0007887,-0.0005288,-0.0002758],[-0.03332,0.0007379,0.0004859,0.0002447]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -117.58
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -118.03
! Library reaction: Unclassified O(7)+CH2O(19)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.602e+00 -4.104e-02 -2.786e-02 -1.483e-02 / CHEB/ 6.716e-01 4.588e-02 3.089e-02 1.621e-02 / CHEB/ -6.792e-01 -4.947e-03 -3.040e-03 -1.323e-03 / CHEB/ -2.280e-01 -1.165e-03 -8.818e-04 -5.525e-04 / CHEB/ -7.727e-02 -7.887e-04 -5.288e-04 -2.758e-04 / CHEB/ -3.332e-02 7.379e-04 4.859e-04 2.447e-04 /
403. CH3(18) + C2H(21) ⇔ C3H4(637) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+5.1+5.0+4.8
log10(k(10 bar)/[mole,m,s]) +5.9+6.0+6.0+5.8
Chebyshev(coeffs=[[10.96,1.7,-0.167,-0.05851],[-0.1387,0.2217,0.1087,0.02369],[-0.04197,0.02347,0.01819,0.01074],[-0.05948,-0.01117,-0.004651,5.488e-05],[-0.07937,-0.009308,-0.005436,-0.00205],[-0.06668,-0.00327,-0.002196,-0.00112]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -80.28
S298 (cal/mol*K) = -34.28
G298 (kcal/mol) = -70.07
! Library reaction: Unclassified CH3(18)+C2H(21)(+M)=C3H4(637)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.096e+01 1.700e+00 -1.670e-01 -5.851e-02 / CHEB/ -1.387e-01 2.217e-01 1.087e-01 2.369e-02 / CHEB/ -4.197e-02 2.347e-02 1.819e-02 1.074e-02 / CHEB/ -5.948e-02 -1.117e-02 -4.651e-03 5.488e-05 / CHEB/ -7.937e-02 -9.308e-03 -5.436e-03 -2.050e-03 / CHEB/ -6.668e-02 -3.270e-03 -2.196e-03 -1.120e-03 /
404. CH2(S)(24) + C2H2(22) ⇔ C3H4(637) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.4+3.8+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +3.9+4.6+4.8+4.7
Chebyshev(coeffs=[[9.274,1.333,-0.2569,-0.02612],[0.4356,0.4944,0.1339,-0.02981],[0.05437,0.1014,0.0586,0.01282],[-0.04491,-0.004029,0.009041,0.009672],[-0.07924,-0.01721,-0.005273,0.002177],[-0.06732,-0.009668,-0.004914,-0.0007863]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -66.53
S298 (cal/mol*K) = -30.15
G298 (kcal/mol) = -57.55
! Library reaction: Unclassified CH2(S)(24)+C2H2(22)(+M)=C3H4(637)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.274e+00 1.333e+00 -2.569e-01 -2.612e-02 / CHEB/ 4.356e-01 4.944e-01 1.339e-01 -2.981e-02 / CHEB/ 5.437e-02 1.014e-01 5.860e-02 1.282e-02 / CHEB/ -4.491e-02 -4.029e-03 9.041e-03 9.672e-03 / CHEB/ -7.924e-02 -1.721e-02 -5.273e-03 2.177e-03 / CHEB/ -6.732e-02 -9.668e-03 -4.914e-03 -7.863e-04 /
405. C3H4(637) ⇔ C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.6+9.0+9.3+9.3
log10(k(10 bar)/[mole,m,s]) +8.4+9.8+10.2+10.3
Chebyshev(coeffs=[[7.484,1.695,-0.1595,-0.04548],[2.057,0.1794,0.06251,0.0067],[-0.1917,0.03529,0.002285,-0.0003302],[-0.05167,0.01991,-0.003315,-0.002022],[-0.04896,0.02248,0.0007795,-0.0005775],[-0.04857,0.01856,0.002449,0.0006457]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -45.05
! Library reaction: Unclassified C3H4(637)(+M)=C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.484e+00 1.695e+00 -1.595e-01 -4.548e-02 / CHEB/ 2.057e+00 1.794e-01 6.251e-02 6.700e-03 / CHEB/ -1.917e-01 3.529e-02 2.285e-03 -3.302e-04 / CHEB/ -5.167e-02 1.991e-02 -3.315e-03 -2.022e-03 / CHEB/ -4.896e-02 2.248e-02 7.795e-04 -5.775e-04 / CHEB/ -4.857e-02 1.856e-02 2.449e-03 6.457e-04 /
406. HO2(12) + CO2(15) ⇔ O(7) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.3-7.7-2.7-0.1
log10(k(10 bar)/[mole,m,s]) -22.3-7.7-2.7-0.1
Chebyshev(coeffs=[[-14.15,-0.02181,-0.01491,-0.008026],[21.24,0.008688,0.005991,0.003275],[0.2782,0.00471,0.003192,0.001694],[0.05908,-0.001129,-0.0007613,-0.0004008],[0.005487,-0.00169,-0.00113,-0.0005862],[-0.003082,-0.0007157,-0.0004766,-0.0002453]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 62.51
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = 63.10
! Library reaction: Unclassified HO2(12)+CO2(15)(+M)=O(7)+CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.415e+01 -2.181e-02 -1.491e-02 -8.026e-03 / CHEB/ 2.124e+01 8.688e-03 5.991e-03 3.275e-03 / CHEB/ 2.782e-01 4.710e-03 3.192e-03 1.694e-03 / CHEB/ 5.908e-02 -1.129e-03 -7.613e-04 -4.008e-04 / CHEB/ 5.487e-03 -1.690e-03 -1.130e-03 -5.862e-04 / CHEB/ -3.082e-03 -7.157e-04 -4.766e-04 -2.453e-04 /
407. CO2(15) + CH2CO(27) ⇔ CHO3(309) + C2H(21) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -61.3-27.1-15.6-9.9
log10(k(10 bar)/[mole,m,s]) -61.3-27.1-15.6-9.9
Chebyshev(coeffs=[[-50.73,-0.00205,-0.001415,-0.0007755],[50.2,-0.002958,-0.002037,-0.001112],[0.08313,-0.002067,-0.00142,-0.0007718],[0.01477,-0.001322,-0.0009054,-0.0004895],[0.02869,-0.0006739,-0.0004586,-0.0002452],[-0.0161,-0.0002415,-0.0001614,-8.348e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 153.26
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 151.72
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CHO3(309)+C2H(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.073e+01 -2.050e-03 -1.415e-03 -7.755e-04 / CHEB/ 5.020e+01 -2.958e-03 -2.037e-03 -1.112e-03 / CHEB/ 8.313e-02 -2.067e-03 -1.420e-03 -7.718e-04 / CHEB/ 1.477e-02 -1.322e-03 -9.054e-04 -4.895e-04 / CHEB/ 2.869e-02 -6.739e-04 -4.586e-04 -2.452e-04 / CHEB/ -1.610e-02 -2.415e-04 -1.614e-04 -8.348e-05 /
408. CHO3(309) ⇔ OH(8) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+7.7+8.3+8.5
log10(k(10 bar)/[mole,m,s]) +5.7+8.4+8.8+8.8
Chebyshev(coeffs=[[4.763,1.436,-0.2104,-0.03144],[4.125,-0.3216,-0.05819,0.01809],[-0.5083,-0.1324,-0.02451,0.007951],[-0.1317,-0.09356,-0.01917,0.009686],[-0.03045,-0.06066,-0.007682,0.009835],[-0.01116,-0.0326,-0.0001153,0.007528]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 2.98
S298 (cal/mol*K) = 29.67
G298 (kcal/mol) = -5.86
! Library reaction: Unclassified CHO3(309)(+M)=OH(8)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.763e+00 1.436e+00 -2.104e-01 -3.144e-02 / CHEB/ 4.125e+00 -3.216e-01 -5.819e-02 1.809e-02 / CHEB/ -5.083e-01 -1.324e-01 -2.451e-02 7.951e-03 / CHEB/ -1.317e-01 -9.356e-02 -1.917e-02 9.686e-03 / CHEB/ -3.045e-02 -6.066e-02 -7.682e-03 9.835e-03 / CHEB/ -1.116e-02 -3.260e-02 -1.153e-04 7.528e-03 /
409. O(7) + CHO2(125) ⇔ CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.7+4.2+4.7+4.8
log10(k(10 bar)/[mole,m,s]) +3.7+5.1+5.6+5.7
Chebyshev(coeffs=[[9.067,1.953,-0.02698,-0.01059],[1.616,-0.07921,-0.04407,-0.01627],[0.1589,-0.04894,-0.02487,-0.007161],[-0.08498,-0.02042,-0.0075,0.0004471],[-0.09898,-0.001685,0.003069,0.00434],[-0.06304,0.006718,0.006931,0.004978]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -104.40
S298 (cal/mol*K) = -33.27
G298 (kcal/mol) = -94.48
! Library reaction: Unclassified O(7)+CHO2(125)(+M)=CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.067e+00 1.953e+00 -2.698e-02 -1.059e-02 / CHEB/ 1.616e+00 -7.921e-02 -4.407e-02 -1.627e-02 / CHEB/ 1.589e-01 -4.894e-02 -2.487e-02 -7.161e-03 / CHEB/ -8.498e-02 -2.042e-02 -7.500e-03 4.471e-04 / CHEB/ -9.898e-02 -1.685e-03 3.069e-03 4.340e-03 / CHEB/ -6.304e-02 6.718e-03 6.931e-03 4.978e-03 /
410. O(7) + CH(5) ⇔ OH(8) + C(4) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.5+7.0+7.3
Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -20.96
! Library reaction: Unclassified O(7)+CH(5)=OH(8)+C(4) 1.100000e+05 2.500 0.000
411. O(7) + CH2(S)(24) ⇔ OH(8) + CH(5) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.5+7.1+7.4
Arrhenius(A=(220000,'cm^3/(mol*s)'), n=2.5, Ea=(1.372,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -10.85
S298 (cal/mol*K) = 4.01
G298 (kcal/mol) = -12.04
! Library reaction: Unclassified O(7)+CH2(S)(24)=OH(8)+CH(5) 2.200000e+05 2.500 1.372
412. CH2O2(59) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.3+8.8+8.6+8.4
log10(k(10 bar)/[mole,m,s]) +9.0+9.7+9.6+9.4
Chebyshev(coeffs=[[7.774,1.61,-0.2212,-0.08248],[1.048,0.3963,0.2107,0.06588],[-0.4128,-0.006434,0.01049,0.01588],[-0.1532,-0.009267,-0.007229,-0.003385],[-0.05439,-0.01179,-0.005616,-0.001796],[-0.0346,0.003401,0.0001417,-0.001091]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -107.17
S298 (cal/mol*K) = 19.14
G298 (kcal/mol) = -112.88
! Library reaction: Unclassified CH2O2(59)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.774e+00 1.610e+00 -2.212e-01 -8.248e-02 / CHEB/ 1.048e+00 3.963e-01 2.107e-01 6.588e-02 / CHEB/ -4.128e-01 -6.434e-03 1.049e-02 1.588e-02 / CHEB/ -1.532e-01 -9.267e-03 -7.229e-03 -3.385e-03 / CHEB/ -5.439e-02 -1.179e-02 -5.616e-03 -1.796e-03 / CHEB/ -3.460e-02 3.401e-03 1.417e-04 -1.091e-03 /
413. C1OO1(207) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+7.0+7.7+8.0
log10(k(10 bar)/[mole,m,s]) +4.6+7.9+8.6+8.9
Chebyshev(coeffs=[[3.593,1.585,-0.2347,-0.08696],[5.079,0.3945,0.207,0.06232],[-0.4736,-0.001543,0.01346,0.017],[-0.1036,-0.005251,-0.004689,-0.002114],[-0.02056,-0.0112,-0.004804,-0.00112],[-0.006733,0.003827,0.000307,-0.001029]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -92.32
S298 (cal/mol*K) = 29.96
G298 (kcal/mol) = -101.24
! Library reaction: Unclassified C1OO1(207)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.593e+00 1.585e+00 -2.347e-01 -8.696e-02 / CHEB/ 5.079e+00 3.945e-01 2.070e-01 6.232e-02 / CHEB/ -4.736e-01 -1.543e-03 1.346e-02 1.700e-02 / CHEB/ -1.036e-01 -5.251e-03 -4.689e-03 -2.114e-03 / CHEB/ -2.056e-02 -1.120e-02 -4.804e-03 -1.120e-03 / CHEB/ -6.733e-03 3.827e-03 3.070e-04 -1.029e-03 /
414. OH(8) + HCO(16) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+7.1+6.9+6.8
log10(k(10 bar)/[mole,m,s]) +7.1+7.1+6.9+6.8
Chebyshev(coeffs=[[13.01,-0.2051,-0.119,-0.04599],[-0.1026,0.2176,0.1188,0.03866],[-0.1093,-0.007032,0.004209,0.00945],[-0.04814,-0.00604,-0.004333,-0.002185],[-0.02615,-0.005279,-0.003327,-0.001619],[-0.00756,0.0008584,6.304e-06,-0.0004691]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -113.02
S298 (cal/mol*K) = -15.23
G298 (kcal/mol) = -108.48
! Library reaction: Unclassified OH(8)+HCO(16)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.301e+01 -2.051e-01 -1.190e-01 -4.599e-02 / CHEB/ -1.026e-01 2.176e-01 1.188e-01 3.866e-02 / CHEB/ -1.093e-01 -7.032e-03 4.209e-03 9.450e-03 / CHEB/ -4.814e-02 -6.040e-03 -4.333e-03 -2.185e-03 / CHEB/ -2.615e-02 -5.279e-03 -3.327e-03 -1.619e-03 / CHEB/ -7.560e-03 8.584e-04 6.304e-06 -4.691e-04 /
415. H(6) + CHO2(121) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.9+6.8+6.7+6.6
log10(k(10 bar)/[mole,m,s]) +6.8+6.8+6.7+6.6
Chebyshev(coeffs=[[12.72,-0.1559,-0.09371,-0.03925],[-0.05266,0.1805,0.1044,0.03971],[-0.1143,-0.01686,-0.004411,0.003619],[-0.04746,-0.006887,-0.00549,-0.00345],[-0.02179,-0.00414,-0.002724,-0.001416],[-0.003492,0.001638,0.00067,-1.433e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -115.95
S298 (cal/mol*K) = -5.44
G298 (kcal/mol) = -114.33
! Library reaction: Unclassified H(6)+CHO2(121)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.272e+01 -1.559e-01 -9.371e-02 -3.925e-02 / CHEB/ -5.266e-02 1.805e-01 1.044e-01 3.971e-02 / CHEB/ -1.143e-01 -1.686e-02 -4.411e-03 3.619e-03 / CHEB/ -4.746e-02 -6.887e-03 -5.490e-03 -3.450e-03 / CHEB/ -2.179e-02 -4.140e-03 -2.724e-03 -1.416e-03 / CHEB/ -3.492e-03 1.638e-03 6.700e-04 -1.433e-05 /
416. H(6) + CHO2(125) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+5.0+4.4+4.0
log10(k(10 bar)/[mole,m,s]) +5.5+4.9+4.4+4.0
Chebyshev(coeffs=[[11.19,-0.3152,-0.1637,-0.0474],[-0.9362,0.3289,0.1549,0.02984],[-0.3321,0.002265,0.01809,0.02017],[-0.1334,-0.01226,-0.006526,-0.0007463],[-0.06275,-0.009815,-0.006033,-0.00282],[-0.02239,3.371e-05,-0.001214,-0.001562]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -102.82
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -101.25
! Library reaction: Unclassified H(6)+CHO2(125)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.119e+01 -3.152e-01 -1.637e-01 -4.740e-02 / CHEB/ -9.362e-01 3.289e-01 1.549e-01 2.984e-02 / CHEB/ -3.321e-01 2.265e-03 1.809e-02 2.017e-02 / CHEB/ -1.334e-01 -1.226e-02 -6.526e-03 -7.463e-04 / CHEB/ -6.275e-02 -9.815e-03 -6.033e-03 -2.820e-03 / CHEB/ -2.239e-02 3.371e-05 -1.214e-03 -1.562e-03 /
417. O(7) + CH2O(19) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.6+1.8+1.3+0.8
log10(k(10 bar)/[mole,m,s]) +1.6+1.8+1.3+0.8
Chebyshev(coeffs=[[6.995,-0.04108,-0.02788,-0.01484],[0.461,0.04587,0.03088,0.0162],[-0.7417,-0.004948,-0.003041,-0.001324],[-0.2454,-0.001164,-0.000881,-0.000552],[-0.0856,-0.0007885,-0.0005287,-0.0002757],[-0.0334,0.0007384,0.0004862,0.0002449]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -127.53
S298 (cal/mol*K) = -8.45
G298 (kcal/mol) = -125.01
! Library reaction: Unclassified O(7)+CH2O(19)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.995e+00 -4.108e-02 -2.788e-02 -1.484e-02 / CHEB/ 4.610e-01 4.587e-02 3.088e-02 1.620e-02 / CHEB/ -7.417e-01 -4.948e-03 -3.041e-03 -1.324e-03 / CHEB/ -2.454e-01 -1.164e-03 -8.810e-04 -5.520e-04 / CHEB/ -8.560e-02 -7.885e-04 -5.287e-04 -2.757e-04 / CHEB/ -3.340e-02 7.384e-04 4.862e-04 2.449e-04 /
418. HO2(12) + CH2O(19) ⇔ OH(8) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.3-1.9+0.2+1.4
log10(k(10 bar)/[mole,m,s]) -7.7-2.0+0.1+1.3
Chebyshev(coeffs=[[-0.4894,-0.4968,-0.1694,-0.0151],[8.066,0.4937,0.1451,-0.002847],[0.366,0.03943,0.02835,0.0113],[0.1159,-0.03684,-0.006843,0.003013],[0.04606,-0.01983,-0.007722,-0.0008997],[0.02124,-0.003554,-0.002943,-0.001148]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -58.45
S298 (cal/mol*K) = -3.61
G298 (kcal/mol) = -57.37
! Library reaction: Unclassified HO2(12)+CH2O(19)(+M)=OH(8)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.894e-01 -4.968e-01 -1.694e-01 -1.510e-02 / CHEB/ 8.066e+00 4.937e-01 1.451e-01 -2.847e-03 / CHEB/ 3.660e-01 3.943e-02 2.835e-02 1.130e-02 / CHEB/ 1.159e-01 -3.684e-02 -6.843e-03 3.013e-03 / CHEB/ 4.606e-02 -1.983e-02 -7.722e-03 -8.997e-04 / CHEB/ 2.124e-02 -3.554e-03 -2.943e-03 -1.148e-03 /
419. O(7) + CH2O(19) ⇔ CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.1-0.4-1.2-2.0
log10(k(10 bar)/[mole,m,s]) +0.9+0.6-0.2-1.0
Chebyshev(coeffs=[[5.12,1.958,-0.02829,-0.01506],[-0.3005,0.04589,0.03088,0.01619],[-0.9274,-0.004865,-0.002981,-0.001289],[-0.3243,-0.001118,-0.0008484,-0.0005339],[-0.1082,-0.0007858,-0.0005262,-0.0002739],[-0.05003,0.0007461,0.0004911,0.0002472]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -123.94
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = -114.61
! Library reaction: Unclassified O(7)+CH2O(19)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.120e+00 1.958e+00 -2.829e-02 -1.506e-02 / CHEB/ -3.005e-01 4.589e-02 3.088e-02 1.619e-02 / CHEB/ -9.274e-01 -4.865e-03 -2.981e-03 -1.289e-03 / CHEB/ -3.243e-01 -1.118e-03 -8.484e-04 -5.339e-04 / CHEB/ -1.082e-01 -7.858e-04 -5.262e-04 -2.739e-04 / CHEB/ -5.003e-02 7.461e-04 4.911e-04 2.472e-04 /
420. O2(2) + CH2(T)(17) ⇔ CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+1.8+1.5+1.4
log10(k(10 bar)/[mole,m,s]) +3.1+2.8+2.5+2.4
Chebyshev(coeffs=[[7.85,1.997,-0.002415,-0.001339],[-0.3285,0.002513,0.001746,0.0009674],[-0.2199,0.0001037,7.26e-05,4.067e-05],[-0.05238,1.981e-05,1.375e-05,7.603e-06],[0.01673,-8.773e-05,-6.096e-05,-3.376e-05],[-0.01237,5.964e-05,4.142e-05,2.291e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -184.02
S298 (cal/mol*K) = -36.20
G298 (kcal/mol) = -173.24
! Library reaction: Unclassified O2(2)+CH2(T)(17)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.850e+00 1.997e+00 -2.415e-03 -1.339e-03 / CHEB/ -3.285e-01 2.513e-03 1.746e-03 9.674e-04 / CHEB/ -2.199e-01 1.037e-04 7.260e-05 4.067e-05 / CHEB/ -5.238e-02 1.981e-05 1.375e-05 7.603e-06 / CHEB/ 1.673e-02 -8.773e-05 -6.096e-05 -3.376e-05 / CHEB/ -1.237e-02 5.964e-05 4.142e-05 2.291e-05 /
421. C1OO1(207) ⇔ CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.9+5.6+6.0+6.0
log10(k(10 bar)/[mole,m,s]) +4.7+7.5+7.9+8.0
Chebyshev(coeffs=[[2.489,3.57,-0.2432,-0.08999],[4.333,0.3885,0.202,0.05904],[-0.6595,-0.002622,0.01273,0.01652],[-0.1856,-0.005047,-0.00455,-0.001993],[-0.04598,-0.01167,-0.004836,-0.0009519],[-0.02489,0.003812,0.0002732,-0.001025]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -88.73
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = -90.85
! Library reaction: Unclassified C1OO1(207)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.489e+00 3.570e+00 -2.432e-01 -8.999e-02 / CHEB/ 4.333e+00 3.885e-01 2.020e-01 5.904e-02 / CHEB/ -6.595e-01 -2.622e-03 1.273e-02 1.652e-02 / CHEB/ -1.856e-01 -5.047e-03 -4.550e-03 -1.993e-03 / CHEB/ -4.598e-02 -1.167e-02 -4.836e-03 -9.519e-04 / CHEB/ -2.489e-02 3.812e-03 2.732e-04 -1.025e-03 /
422. CH2O2(59) ⇔ CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.4+7.4+6.8+6.3
log10(k(10 bar)/[mole,m,s]) +9.1+9.3+8.8+8.3
Chebyshev(coeffs=[[6.628,3.594,-0.2299,-0.08559],[0.2408,0.3929,0.2071,0.06313],[-0.6308,-0.004246,0.01175,0.01627],[-0.2483,-0.006955,-0.00577,-0.002659],[-0.08351,-0.01134,-0.005076,-0.001371],[-0.05286,0.003666,0.0002594,-0.001037]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -103.59
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -102.48
! Library reaction: Unclassified CH2O2(59)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.628e+00 3.594e+00 -2.299e-01 -8.559e-02 / CHEB/ 2.408e-01 3.929e-01 2.071e-01 6.313e-02 / CHEB/ -6.308e-01 -4.246e-03 1.175e-02 1.627e-02 / CHEB/ -2.483e-01 -6.955e-03 -5.770e-03 -2.659e-03 / CHEB/ -8.351e-02 -1.134e-02 -5.076e-03 -1.371e-03 / CHEB/ -5.286e-02 3.666e-03 2.594e-04 -1.037e-03 /
423. CHO2(121) + CH4(1) ⇔ CH2O2(77) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+4.8+6.1+6.8
Arrhenius(A=(148945,'cm^3/(mol*s)'), n=2.664, Ea=(10.622,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.38
S298 (cal/mol*K) = 1.01
G298 (kcal/mol) = -7.69
! Library reaction: Unclassified CHO2(121)+CH4(1)=CH2O2(77)+CH3(18) 1.489448e+05 2.664 10.622
424. OH(8) + CH2O2(77) ⇔ H2O(3) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+5.0+5.8+6.2
Arrhenius(A=(1.79242e+14,'cm^3/(mol*s)'), n=-0.232, Ea=(11.76,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = 2.01
G298 (kcal/mol) = -7.00
! Library reaction: Unclassified OH(8)+CH2O2(77)=H2O(3)+CHO2(121) 1.792420e+14 -0.232 11.760
425. CHO2(121) + CH3(18) ⇔ CH2(T)(17) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.9+5.0+5.7
Arrhenius(A=(21393.1,'cm^3/(mol*s)'), n=2.516, Ea=(8.944,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.76
S298 (cal/mol*K) = -0.61
G298 (kcal/mol) = -1.58
! Library reaction: Unclassified CHO2(121)+CH3(18)=CH2(T)(17)+CH2O2(77) 2.139306e+04 2.516 8.944
426. HO2(12) + CHO2(121) ⇔ O2(2) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+5.8+5.7+5.6
Arrhenius(A=(4.8972e+14,'cm^3/(mol*s)'), n=-0.947, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -63.20
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -61.23
! Library reaction: Unclassified HO2(12)+CHO2(121)=O2(2)+CH2O2(77) 4.897200e+14 -0.947 0.000
427. OH(8) + CHO2(121) ⇔ O(7) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.6+5.3+5.7
Arrhenius(A=(9.67478e+07,'cm^3/(mol*s)'), n=1.353, Ea=(6.813,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -9.56
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -7.66
! Library reaction: Unclassified OH(8)+CHO2(121)=O(7)+CH2O2(77) 9.674780e+07 1.353 6.813
428. H2(9) + CHO2(121) ⇔ H(6) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.5+5.6+6.1
Arrhenius(A=(6.49032e+08,'cm^3/(mol*s)'), n=1.349, Ea=(10.585,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -6.76
! Library reaction: Unclassified H2(9)+CHO2(121)=H(6)+CH2O2(77) 6.490320e+08 1.349 10.585
429. CHO2(121) + CH2O(19) ⇔ HCO(16) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.0+5.1+5.2
Arrhenius(A=(2.04e+11,'cm^3/(mol*s)'), n=0, Ea=(1.394,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.06
S298 (cal/mol*K) = 0.44
G298 (kcal/mol) = -24.19
! Library reaction: Unclassified CHO2(121)+CH2O(19)=HCO(16)+CH2O2(77) 2.040000e+11 0.000 1.394
430. CHO2(121) + C2H4(29) ⇔ CH2O2(77) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.9+6.0+6.7
Arrhenius(A=(16690,'cm^3/(mol*s)'), n=2.865, Ea=(8.866,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.92
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -2.68
! Library reaction: Unclassified CHO2(121)+C2H4(29)=CH2O2(77)+C2H3(28) 1.669000e+04 2.865 8.866
431. CHO2(121) + C2H6(30) ⇔ CH2O2(77) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+6.2+7.0+7.6
Arrhenius(A=(0.103817,'cm^3/(mol*s)'), n=4.437, Ea=(0.736,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -11.61
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -12.33
! Library reaction: Unclassified CHO2(121)+C2H6(30)=CH2O2(77)+C2H5(31) 1.038166e-01 4.437 0.736
432. HCO(16) + CHO2(121) ⇔ CO(14) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+7.5+6.9+6.5
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -96.68
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -94.51
! Library reaction: Unclassified HCO(16)+CHO2(121)=CO(14)+CH2O2(77) 2.480000e+23 -3.290 0.000
433. CHO2(121) + C2H3(28) ⇔ CH2O2(77) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.8+8.0
Arrhenius(A=(4.99056e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.60
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -74.01
! Library reaction: Unclassified CHO2(121)+C2H3(28)=CH2O2(77)+C2H2(22) 4.990560e+07 1.910 0.000
434. CH2O2(77) + C2H(21) ⇔ CHO2(121) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=-0, Ea=(0.443,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -20.97
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -20.35
! Library reaction: Unclassified CH2O2(77)+C2H(21)=CHO2(121)+C2H2(22) 1.210000e+12 -0.000 0.443
435. CHO2(121) + CHO2(121) ⇔ CO2(15) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.3
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -124.10
S298 (cal/mol*K) = -10.13
G298 (kcal/mol) = -121.08
! Library reaction: Unclassified CHO2(121)+CHO2(121)=CO2(15)+CH2O2(77) 2.175480e+10 0.590 0.000
436. H(6) + CHO2(121) ⇔ CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+5.1+4.5+4.1
log10(k(10 bar)/[mole,m,s]) +6.7+6.1+5.5+5.1
Chebyshev(coeffs=[[11.34,1.84,-0.096,-0.04015],[-0.9857,0.181,0.1043,0.03931],[-0.3719,-0.01513,-0.003229,0.004231],[-0.1547,-0.006133,-0.004901,-0.003072],[-0.05369,-0.004147,-0.002687,-0.001359],[-0.02324,0.00149,0.0005629,-7.325e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -112.36
S298 (cal/mol*K) = -28.30
G298 (kcal/mol) = -103.93
! Library reaction: Unclassified H(6)+CHO2(121)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.134e+01 1.840e+00 -9.600e-02 -4.015e-02 / CHEB/ -9.857e-01 1.810e-01 1.043e-01 3.931e-02 / CHEB/ -3.719e-01 -1.513e-02 -3.229e-03 4.231e-03 / CHEB/ -1.547e-01 -6.133e-03 -4.901e-03 -3.072e-03 / CHEB/ -5.369e-02 -4.147e-03 -2.687e-03 -1.359e-03 / CHEB/ -2.324e-02 1.490e-03 5.629e-04 -7.325e-05 /
437. OH(8) + CH2O2(77) ⇔ H2O(3) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.8+6.2+6.3
Arrhenius(A=(2.21748e+13,'cm^3/(mol*s)'), n=-0.143, Ea=(5,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.53
S298 (cal/mol*K) = 1.82
G298 (kcal/mol) = -20.08
! Library reaction: Unclassified OH(8)+CH2O2(77)=H2O(3)+CHO2(125) 2.217480e+13 -0.143 5.000
438. H(6) + CH2O2(77) ⇔ H2(9) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.8+5.5+6.0
Arrhenius(A=(4816.5,'cm^3/(mol*s)'), n=2.67, Ea=(4.291,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.97
S298 (cal/mol*K) = 4.51
G298 (kcal/mol) = -6.32
! Library reaction: Unclassified H(6)+CH2O2(77)=H2(9)+CHO2(125) 4.816500e+03 2.670 4.291
439. CH2O2(77) ⇔ H2O(3) + CO(14) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.1-0.8+3.6+5.6
log10(k(10 bar)/[mole,m,s]) -15.1-0.7+4.0+6.1
Chebyshev(coeffs=[[-13.32,0.3451,-0.06542,0.003656],[20.39,0.5695,-0.08735,-0.002465],[-0.2106,0.3302,-0.01614,-0.01187],[-0.199,0.1365,0.01962,-0.008243],[-0.1015,0.03757,0.01971,-0.0005793],[-0.04474,0.003446,0.009012,0.00279]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 6.36
S298 (cal/mol*K) = 32.82
G298 (kcal/mol) = -3.42
! Library reaction: Unclassified CH2O2(77)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.332e+01 3.451e-01 -6.542e-02 3.656e-03 / CHEB/ 2.039e+01 5.695e-01 -8.735e-02 -2.465e-03 / CHEB/ -2.106e-01 3.302e-01 -1.614e-02 -1.187e-02 / CHEB/ -1.990e-01 1.365e-01 1.962e-02 -8.243e-03 / CHEB/ -1.015e-01 3.757e-02 1.971e-02 -5.793e-04 / CHEB/ -4.474e-02 3.446e-03 9.012e-03 2.790e-03 /
440. CH2O2(77) ⇔ H2(9) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.8-2.5+2.2+4.2
log10(k(10 bar)/[mole,m,s]) -17.8-2.2+2.7+4.9
Chebyshev(coeffs=[[-16.16,0.6089,-0.1508,0.02091],[22.06,0.7523,-0.08541,-0.02743],[-0.3645,0.2863,0.04371,-0.02943],[-0.2143,0.07371,0.04526,-0.003759],[-0.09812,0.006349,0.02018,0.005853],[-0.04221,-0.005144,0.003788,0.004809]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -3.59
S298 (cal/mol*K) = 22.86
G298 (kcal/mol) = -10.40
! Library reaction: Unclassified CH2O2(77)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.616e+01 6.089e-01 -1.508e-01 2.091e-02 / CHEB/ 2.206e+01 7.523e-01 -8.541e-02 -2.743e-02 / CHEB/ -3.645e-01 2.863e-01 4.371e-02 -2.943e-02 / CHEB/ -2.143e-01 7.371e-02 4.526e-02 -3.759e-03 / CHEB/ -9.812e-02 6.349e-03 2.018e-02 5.853e-03 / CHEB/ -4.221e-02 -5.144e-03 3.788e-03 4.809e-03 /
441. O(7) + CH2O(19) ⇔ H(6) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.9+0.3-0.7-1.5
log10(k(10 bar)/[mole,m,s]) +0.9+0.3-0.7-1.5
Chebyshev(coeffs=[[6.072,-0.04028,-0.02735,-0.01456],[-0.765,0.04575,0.03082,0.01618],[-0.9496,-0.005124,-0.003165,-0.001395],[-0.3033,-0.001251,-0.0009412,-0.0005856],[-0.1026,-0.0007967,-0.0005352,-0.00028],[-0.04191,0.0007275,0.0004793,0.0002416]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -24.71
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -23.76
! Library reaction: Unclassified O(7)+CH2O(19)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.072e+00 -4.028e-02 -2.735e-02 -1.456e-02 / CHEB/ -7.650e-01 4.575e-02 3.082e-02 1.618e-02 / CHEB/ -9.496e-01 -5.124e-03 -3.165e-03 -1.395e-03 / CHEB/ -3.033e-01 -1.251e-03 -9.412e-04 -5.856e-04 / CHEB/ -1.026e-01 -7.967e-04 -5.352e-04 -2.800e-04 / CHEB/ -4.191e-02 7.275e-04 4.793e-04 2.416e-04 /
442. OH(8) + HCO(16) ⇔ CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+5.6+5.1+4.7
log10(k(10 bar)/[mole,m,s]) +7.2+6.6+6.1+5.7
Chebyshev(coeffs=[[11.85,1.791,-0.1215,-0.04695],[-0.9422,0.2163,0.1176,0.03769],[-0.3284,-0.005864,0.004884,0.009687],[-0.1395,-0.005016,-0.003614,-0.001781],[-0.05303,-0.004888,-0.003022,-0.001421],[-0.02521,0.0009081,4.773e-05,-0.0004384]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -109.44
S298 (cal/mol*K) = -38.09
G298 (kcal/mol) = -98.09
! Library reaction: Unclassified OH(8)+HCO(16)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.185e+01 1.791e+00 -1.215e-01 -4.695e-02 / CHEB/ -9.422e-01 2.163e-01 1.176e-01 3.769e-02 / CHEB/ -3.284e-01 -5.864e-03 4.884e-03 9.687e-03 / CHEB/ -1.395e-01 -5.016e-03 -3.614e-03 -1.781e-03 / CHEB/ -5.303e-02 -4.888e-03 -3.022e-03 -1.421e-03 / CHEB/ -2.521e-02 9.081e-04 4.773e-05 -4.384e-04 /
443. CH2O2(59) ⇔ OH(8) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.2+8.5+8.8+8.9
log10(k(10 bar)/[mole,m,s]) +8.0+9.4+9.8+9.9
Chebyshev(coeffs=[[7.09,1.683,-0.1844,-0.0725],[2.063,0.3567,0.1974,0.06836],[-0.08632,-0.02847,-0.004627,0.008717],[-0.06822,-0.01546,-0.01138,-0.005975],[-0.03544,-0.007551,-0.004372,-0.002094],[-0.03478,0.003856,0.001258,-0.000196]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 5.85
S298 (cal/mol*K) = 34.37
G298 (kcal/mol) = -4.39
! Library reaction: Unclassified CH2O2(59)(+M)=OH(8)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.090e+00 1.683e+00 -1.844e-01 -7.250e-02 / CHEB/ 2.063e+00 3.567e-01 1.974e-01 6.836e-02 / CHEB/ -8.632e-02 -2.847e-02 -4.627e-03 8.717e-03 / CHEB/ -6.822e-02 -1.546e-02 -1.138e-02 -5.975e-03 / CHEB/ -3.544e-02 -7.551e-03 -4.372e-03 -2.094e-03 / CHEB/ -3.478e-02 3.856e-03 1.258e-03 -1.960e-04 /
444. OH(8) + HCO(16) ⇔ C1OO1(207) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.4+0.1+0.2+0.4
log10(k(10 bar)/[mole,m,s]) +1.2+1.0+1.2+1.4
Chebyshev(coeffs=[[6.201,1.66,-0.1966,-0.0765],[0.004713,0.367,0.201,0.06778],[0.1357,-0.01971,0.001149,0.01143],[0.1269,-0.01351,-0.00991,-0.004997],[0.05983,-0.009072,-0.005006,-0.002162],[0.02345,0.003326,0.000737,-0.0005362]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -20.71
S298 (cal/mol*K) = -45.19
G298 (kcal/mol) = -7.24
! Library reaction: Unclassified OH(8)+HCO(16)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.201e+00 1.660e+00 -1.966e-01 -7.650e-02 / CHEB/ 4.713e-03 3.670e-01 2.010e-01 6.778e-02 / CHEB/ 1.357e-01 -1.971e-02 1.149e-03 1.143e-02 / CHEB/ 1.269e-01 -1.351e-02 -9.910e-03 -4.997e-03 / CHEB/ 5.983e-02 -9.072e-03 -5.006e-03 -2.162e-03 / CHEB/ 2.345e-02 3.326e-03 7.370e-04 -5.362e-04 /
445. H(6) + CHO2(121) ⇔ OH(8) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+7.1+7.4+7.5
log10(k(10 bar)/[mole,m,s]) +6.5+7.1+7.4+7.5
Chebyshev(coeffs=[[12.65,-0.1449,-0.08755,-0.03709],[0.8253,0.1741,0.1017,0.03966],[0.1273,-0.02161,-0.00783,0.001692],[0.01374,-0.007347,-0.00601,-0.003925],[-0.007869,-0.003239,-0.002165,-0.001169],[-0.002146,0.002046,0.001019,0.0002248]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -2.92
S298 (cal/mol*K) = 9.79
G298 (kcal/mol) = -5.84
! Library reaction: Unclassified H(6)+CHO2(121)(+M)=OH(8)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.265e+01 -1.449e-01 -8.755e-02 -3.709e-02 / CHEB/ 8.253e-01 1.741e-01 1.017e-01 3.966e-02 / CHEB/ 1.273e-01 -2.161e-02 -7.830e-03 1.692e-03 / CHEB/ 1.374e-02 -7.347e-03 -6.010e-03 -3.925e-03 / CHEB/ -7.869e-03 -3.239e-03 -2.165e-03 -1.169e-03 / CHEB/ -2.146e-03 2.046e-03 1.019e-03 2.248e-04 /
446. OH(8) + HCO(16) ⇔ H(6) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+4.5+4.2+3.9
log10(k(10 bar)/[mole,m,s]) +5.1+4.5+4.2+3.9
Chebyshev(coeffs=[[10.9,-0.1941,-0.1128,-0.04375],[-0.9134,0.2175,0.12,0.04031],[-0.1683,-0.01242,0.000841,0.007974],[-0.06118,-0.00896,-0.006459,-0.003448],[-0.03194,-0.00565,-0.003711,-0.001945],[-0.01406,0.001262,0.0002749,-0.0003363]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -10.21
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -7.23
! Library reaction: Unclassified OH(8)+HCO(16)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.090e+01 -1.941e-01 -1.128e-01 -4.375e-02 / CHEB/ -9.134e-01 2.175e-01 1.200e-01 4.031e-02 / CHEB/ -1.683e-01 -1.242e-02 8.410e-04 7.974e-03 / CHEB/ -6.118e-02 -8.960e-03 -6.459e-03 -3.448e-03 / CHEB/ -3.194e-02 -5.650e-03 -3.711e-03 -1.945e-03 / CHEB/ -1.406e-02 1.262e-03 2.749e-04 -3.363e-04 /
448. O2(2) + CH2(T)(17) ⇔ H(6) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.7+3.8+3.3+3.0
log10(k(10 bar)/[mole,m,s]) +4.6+3.8+3.3+3.0
Chebyshev(coeffs=[[10.23,-0.003458,-0.002404,-0.001333],[-1.019,0.002522,0.001753,0.0009709],[-0.3453,0.0001061,7.423e-05,4.157e-05],[-0.07862,2.072e-05,1.439e-05,7.955e-06],[0.0005533,-8.689e-05,-6.038e-05,-3.343e-05],[-0.01424,5.988e-05,4.159e-05,2.301e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = -82.39
! Library reaction: Unclassified O2(2)+CH2(T)(17)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.023e+01 -3.458e-03 -2.404e-03 -1.333e-03 / CHEB/ -1.019e+00 2.522e-03 1.753e-03 9.709e-04 / CHEB/ -3.453e-01 1.061e-04 7.423e-05 4.157e-05 / CHEB/ -7.862e-02 2.072e-05 1.439e-05 7.955e-06 / CHEB/ 5.533e-04 -8.689e-05 -6.038e-05 -3.343e-05 / CHEB/ -1.424e-02 5.988e-05 4.159e-05 2.301e-05 /
449. C1OO1(207) ⇔ H(6) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+4.2+4.6+4.8
log10(k(10 bar)/[mole,m,s]) +2.5+5.1+5.6+5.7
Chebyshev(coeffs=[[1.38,1.623,-0.2143,-0.08006],[4.093,0.3968,0.2123,0.06761],[-0.5542,-0.009951,0.00834,0.01504],[-0.1045,-0.01205,-0.00899,-0.004258],[-0.01641,-0.01237,-0.006208,-0.002225],[-0.009598,0.003243,0.000103,-0.001097]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 10.50
S298 (cal/mol*K) = 35.21
G298 (kcal/mol) = 0.01
! Library reaction: Unclassified C1OO1(207)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.380e+00 1.623e+00 -2.143e-01 -8.006e-02 / CHEB/ 4.093e+00 3.968e-01 2.123e-01 6.761e-02 / CHEB/ -5.542e-01 -9.951e-03 8.340e-03 1.504e-02 / CHEB/ -1.045e-01 -1.205e-02 -8.990e-03 -4.258e-03 / CHEB/ -1.641e-02 -1.237e-02 -6.208e-03 -2.225e-03 / CHEB/ -9.598e-03 3.243e-03 1.030e-04 -1.097e-03 /
450. CH2O2(59) ⇔ H(6) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.2+5.8+5.4
log10(k(10 bar)/[mole,m,s]) +7.0+7.1+6.8+6.4
Chebyshev(coeffs=[[5.657,1.647,-0.201,-0.07577],[0.1722,0.3901,0.211,0.0692],[-0.4611,-0.02105,0.001429,0.01211],[-0.1584,-0.017,-0.01223,-0.005952],[-0.06198,-0.01147,-0.006117,-0.002511],[-0.0456,0.004184,0.0008441,-0.0007045]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -4.36
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -11.63
! Library reaction: Unclassified CH2O2(59)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.657e+00 1.647e+00 -2.010e-01 -7.577e-02 / CHEB/ 1.722e-01 3.901e-01 2.110e-01 6.920e-02 / CHEB/ -4.611e-01 -2.105e-02 1.429e-03 1.211e-02 / CHEB/ -1.584e-01 -1.700e-02 -1.223e-02 -5.952e-03 / CHEB/ -6.198e-02 -1.147e-02 -6.117e-03 -2.511e-03 / CHEB/ -4.560e-02 4.184e-03 8.441e-04 -7.045e-04 /
451. H(6) + CHO2(121) ⇔ H(6) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.3+4.7+4.3+4.1
log10(k(10 bar)/[mole,m,s]) +5.3+4.7+4.3+4.1
Chebyshev(coeffs=[[11.04,-0.1475,-0.08889,-0.03746],[-0.8454,0.1772,0.1032,0.03998],[-0.1848,-0.02111,-0.007355,0.002046],[-0.06836,-0.007884,-0.006336,-0.004056],[-0.03412,-0.00358,-0.002399,-0.001298],[-0.01229,0.002066,0.001012,0.0002029]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08
! Library reaction: Unclassified H(6)+CHO2(121)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.104e+01 -1.475e-01 -8.889e-02 -3.746e-02 / CHEB/ -8.454e-01 1.772e-01 1.032e-01 3.998e-02 / CHEB/ -1.848e-01 -2.111e-02 -7.355e-03 2.046e-03 / CHEB/ -6.836e-02 -7.884e-03 -6.336e-03 -4.056e-03 / CHEB/ -3.412e-02 -3.580e-03 -2.399e-03 -1.298e-03 / CHEB/ -1.229e-02 2.066e-03 1.012e-03 2.029e-04 /
452. HO2(12) + CHO2(125) ⇔ O2(2) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+5.1+5.7+6.1
Arrhenius(A=(18.6605,'cm^3/(mol*s)'), n=3.288, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -50.07
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -48.15
! Library reaction: Unclassified HO2(12)+CHO2(125)=O2(2)+CH2O2(77) 1.866050e+01 3.288 0.000
453. HCO(16) + CHO2(125) ⇔ CO(14) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.55
S298 (cal/mol*K) = -7.10
G298 (kcal/mol) = -81.43
! Library reaction: Unclassified HCO(16)+CHO2(125)=CO(14)+CH2O2(77) 1.000000e+13 0.000 0.000
454. CHO2(125) + CHO2(121) ⇔ CO2(15) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.6+7.8
MultiArrhenius(arrhenius=[Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -110.97
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -108.01
! Library reaction: Unclassified CHO2(125)+CHO2(121)=CO2(15)+CH2O2(77) 3.066080e+07 1.910 0.000 DUPLICATE ! Library reaction: Unclassified CHO2(125)+CHO2(121)=CO2(15)+CH2O2(77) 9.661000e+09 0.617 0.000 DUPLICATE
455. CHO2(125) + CHO2(125) ⇔ CO2(15) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.84
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -94.93
! Library reaction: Unclassified CHO2(125)+CHO2(125)=CO2(15)+CH2O2(77) 4.820000e+12 -0.000 0.000
457. H(6) + CHO2(125) ⇔ CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+3.8+2.7+2.0
log10(k(10 bar)/[mole,m,s]) +6.0+4.7+3.7+3.0
Chebyshev(coeffs=[[10.35,1.673,-0.1694,-0.04897],[-1.955,0.3264,0.1517,0.0272],[-0.6154,0.006948,0.02044,0.02058],[-0.2437,-0.008767,-0.004133,0.0005156],[-0.09398,-0.0088,-0.005117,-0.002132],[-0.0409,-0.0001423,-0.001245,-0.001484]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -99.23
S298 (cal/mol*K) = -28.12
G298 (kcal/mol) = -90.85
! Library reaction: Unclassified H(6)+CHO2(125)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.035e+01 1.673e+00 -1.694e-01 -4.897e-02 / CHEB/ -1.955e+00 3.264e-01 1.517e-01 2.720e-02 / CHEB/ -6.154e-01 6.948e-03 2.044e-02 2.058e-02 / CHEB/ -2.437e-01 -8.767e-03 -4.133e-03 5.156e-04 / CHEB/ -9.398e-02 -8.800e-03 -5.117e-03 -2.132e-03 / CHEB/ -4.090e-02 -1.423e-04 -1.245e-03 -1.484e-03 /
458. CO2(15) + CH2O2(77) ⇔ CHO2(121) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.4-18.0-8.8-4.3
log10(k(10 bar)/[mole,m,s]) -45.5-18.0-8.9-4.3
Chebyshev(coeffs=[[-35.77,-0.2006,-0.1217,-0.05197],[40.14,0.1333,0.07346,0.02425],[0.06265,-0.01609,-0.005896,0.001097],[-0.01085,-0.009378,-0.005616,-0.002247],[-0.002523,0.00799,0.004394,0.001428],[0.002668,0.01089,0.006617,0.002814]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 124.10
S298 (cal/mol*K) = 10.13
G298 (kcal/mol) = 121.08
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=CHO2(121)+CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.577e+01 -2.006e-01 -1.217e-01 -5.197e-02 / CHEB/ 4.014e+01 1.333e-01 7.346e-02 2.425e-02 / CHEB/ 6.265e-02 -1.609e-02 -5.896e-03 1.097e-03 / CHEB/ -1.085e-02 -9.378e-03 -5.616e-03 -2.247e-03 / CHEB/ -2.523e-03 7.990e-03 4.394e-03 1.428e-03 / CHEB/ 2.668e-03 1.089e-02 6.617e-03 2.814e-03 /
459. CHO2(121) + C2H5(31) ⇔ CH2O2(77) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.7+8.0+8.3
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.32
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -74.37
! Library reaction: Unclassified CHO2(121)+C2H5(31)=CH2O2(77)+C2H4(29) 9.198240e+07 1.910 0.000
460. CHO2(125) + C2H5(31) ⇔ CH2O2(77) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -63.19
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -61.30
! Library reaction: Unclassified CHO2(125)+C2H5(31)=CH2O2(77)+C2H4(29) 8.670000e+12 0.000 0.000
461. CHO2(125) + C2H3(28) ⇔ CH2O2(77) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -63.47
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -60.93
! Library reaction: Unclassified CHO2(125)+C2H3(28)=CH2O2(77)+C2H2(22) 5.780000e+12 0.000 0.000
462. CO2(15) + CH2O2(77) ⇔ CHO2(125) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.1-14.7-6.6-2.6
log10(k(10 bar)/[mole,m,s]) -39.3-14.8-6.6-2.6
Chebyshev(coeffs=[[-30.03,-0.325,-0.1765,-0.05772],[35.85,0.2491,0.1171,0.02075],[0.01668,0.01345,0.01519,0.01172],[-0.03683,-0.02291,-0.01052,-0.001149],[-0.02251,-0.01414,-0.008603,-0.00354],[-0.008096,-0.00194,-0.001902,-0.001485]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 110.97
S298 (cal/mol*K) = 9.95
G298 (kcal/mol) = 108.01
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=CHO2(125)+CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.003e+01 -3.250e-01 -1.765e-01 -5.772e-02 / CHEB/ 3.585e+01 2.491e-01 1.171e-01 2.075e-02 / CHEB/ 1.668e-02 1.345e-02 1.519e-02 1.172e-02 / CHEB/ -3.683e-02 -2.291e-02 -1.052e-02 -1.149e-03 / CHEB/ -2.251e-02 -1.414e-02 -8.603e-03 -3.540e-03 / CHEB/ -8.096e-03 -1.940e-03 -1.902e-03 -1.485e-03 /
463. CO2(15) + CH2O2(77) ⇔ HCO(16) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.5-14.1-6.4-2.5
log10(k(10 bar)/[mole,m,s]) -37.8-14.2-6.4-2.5
Chebyshev(coeffs=[[-28.59,-0.3674,-0.1923,-0.057],[34.38,0.2801,0.124,0.01515],[0.01179,0.01839,0.01909,0.01333],[-0.03369,-0.02498,-0.01041,0.0001017],[-0.02107,-0.01578,-0.009293,-0.003445],[-0.006895,-0.00226,-0.002254,-0.001748]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 106.46
S298 (cal/mol*K) = 8.42
G298 (kcal/mol) = 103.95
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=HCO(16)+CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.859e+01 -3.674e-01 -1.923e-01 -5.700e-02 / CHEB/ 3.438e+01 2.801e-01 1.240e-01 1.515e-02 / CHEB/ 1.179e-02 1.839e-02 1.909e-02 1.333e-02 / CHEB/ -3.369e-02 -2.498e-02 -1.041e-02 1.017e-04 / CHEB/ -2.107e-02 -1.578e-02 -9.293e-03 -3.445e-03 / CHEB/ -6.895e-03 -2.260e-03 -2.254e-03 -1.748e-03 /
464. H(6) + C#CC(199) ⇔ CH2(S)(24) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.7-7.4-2.1+0.4
log10(k(10 bar)/[mole,m,s]) -23.7-7.4-2.1+0.4
Chebyshev(coeffs=[[-15.77,-0.001392,-0.000967,-0.0005351],[24.03,0.001252,0.0008692,0.0004803],[-0.2595,4.616e-05,3.246e-05,1.832e-05],[-0.09058,-0.0001035,-7.181e-05,-3.968e-05],[-0.03,-6.22e-05,-4.327e-05,-2.401e-05],[-0.01012,-1.168e-05,-8.172e-06,-4.573e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 77.04
S298 (cal/mol*K) = 14.63
G298 (kcal/mol) = 72.68
! Library reaction: Unclassified H(6)+C#CC(199)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.577e+01 -1.392e-03 -9.670e-04 -5.351e-04 / CHEB/ 2.403e+01 1.252e-03 8.692e-04 4.803e-04 / CHEB/ -2.595e-01 4.616e-05 3.246e-05 1.832e-05 / CHEB/ -9.058e-02 -1.035e-04 -7.181e-05 -3.968e-05 / CHEB/ -3.000e-02 -6.220e-05 -4.327e-05 -2.401e-05 / CHEB/ -1.012e-02 -1.168e-05 -8.172e-06 -4.573e-06 /
465. CO(14) + HCO(16) ⇔ O(7) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -49.1-22.9-14.3-10.0
log10(k(10 bar)/[mole,m,s]) -49.1-22.9-14.3-10.0
Chebyshev(coeffs=[[-39.57,-7.687e-07,-5.345e-07,-2.963e-07],[38.23,5.843e-07,4.06e-07,2.248e-07],[-0.006334,-1.299e-07,-9.026e-08,-4.997e-08],[-0.03595,1.812e-08,1.264e-08,7.042e-09],[-0.02278,3.306e-08,2.301e-08,1.278e-08],[-0.01133,3.28e-08,2.283e-08,1.267e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 118.38
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 119.40
! Library reaction: Unclassified CO(14)+HCO(16)(+M)=O(7)+HCCO(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.957e+01 -7.687e-07 -5.345e-07 -2.963e-07 / CHEB/ 3.823e+01 5.843e-07 4.060e-07 2.248e-07 / CHEB/ -6.334e-03 -1.299e-07 -9.026e-08 -4.997e-08 / CHEB/ -3.595e-02 1.812e-08 1.264e-08 7.042e-09 / CHEB/ -2.278e-02 3.306e-08 2.301e-08 1.278e-08 / CHEB/ -1.133e-02 3.280e-08 2.283e-08 1.267e-08 /
466. CHO2(121) + CH3O(26) ⇔ CH2O(19) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.7+8.0+8.3
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.37
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -90.00
! Library reaction: Unclassified CHO2(121)+CH3O(26)=CH2O(19)+CH2O2(77) 9.198240e+07 1.910 0.000
467. CHO2(125) + CH3O(26) ⇔ CH2O(19) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -78.24
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -76.93
! Library reaction: Unclassified CHO2(125)+CH3O(26)=CH2O(19)+CH2O2(77) 7.230000e+13 0.000 0.000
468. CO2(15) + C3H4(718) ⇔ CO2(15) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.7-10.6-4.6-1.7
log10(k(10 bar)/[mole,m,s]) -29.7-11.2-4.9-1.9
Chebyshev(coeffs=[[-20.26,-1.271,-0.1927,0.02674],[26.02,0.7537,-0.05118,-0.05119],[0.2705,0.2488,0.05783,-0.02675],[-0.03157,0.01979,0.04816,0.00535],[-0.05661,-0.02914,0.0149,0.01238],[-0.028,-0.01318,-0.002403,0.005552]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -0.68
! Library reaction: Unclassified CO2(15)+C3H4(718)(+M)=CO2(15)+C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.026e+01 -1.271e+00 -1.927e-01 2.674e-02 / CHEB/ 2.602e+01 7.537e-01 -5.118e-02 -5.119e-02 / CHEB/ 2.705e-01 2.488e-01 5.783e-02 -2.675e-02 / CHEB/ -3.157e-02 1.979e-02 4.816e-02 5.350e-03 / CHEB/ -5.661e-02 -2.914e-02 1.490e-02 1.238e-02 / CHEB/ -2.800e-02 -1.318e-02 -2.403e-03 5.552e-03 / DUPLICATE
470. O(7) + CH2O2(77) ⇔ OH(8) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.8+6.4+6.8
Arrhenius(A=(75000,'cm^3/(mol*s)'), n=2.47, Ea=(2.022,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.58
S298 (cal/mol*K) = 6.16
G298 (kcal/mol) = -5.41
! Library reaction: Unclassified O(7)+CH2O2(77)=OH(8)+CHO2(125) 7.500000e+04 2.470 2.022
471. H(6) + CHO3(309) ⇔ OH(8) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.1+7.5+7.7+7.8
log10(k(10 bar)/[mole,m,s]) +5.2+7.1+7.6+7.8
Chebyshev(coeffs=[[12.12,-1.193,-0.1163,0.007231],[1.776,1.005,-0.03007,-0.02692],[-0.001685,0.2614,0.09564,-0.01268],[-0.05616,-0.0265,0.05198,0.01445],[-0.03088,-0.05062,0.0008263,0.01202],[-0.000176,-0.02128,-0.01156,0.001974]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 1.59
S298 (cal/mol*K) = 11.32
G298 (kcal/mol) = -1.78
! Library reaction: Unclassified H(6)+CHO3(309)(+M)=OH(8)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.212e+01 -1.193e+00 -1.163e-01 7.231e-03 / CHEB/ 1.776e+00 1.005e+00 -3.007e-02 -2.692e-02 / CHEB/ -1.685e-03 2.614e-01 9.564e-02 -1.268e-02 / CHEB/ -5.616e-02 -2.650e-02 5.198e-02 1.445e-02 / CHEB/ -3.088e-02 -5.062e-02 8.263e-04 1.202e-02 / CHEB/ -1.760e-04 -2.128e-02 -1.156e-02 1.974e-03 /
472. CO2(15) + C3H4(718) ⇔ CO2(15) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.3-11.0-4.5-1.5
log10(k(10 bar)/[mole,m,s]) -31.3-11.8-5.0-1.7
Chebyshev(coeffs=[[-21.29,-1.509,-0.09248,0.002391],[27.16,0.791,-0.1156,-0.01117],[0.4913,0.4148,-0.005214,-0.02405],[-0.04906,0.1122,0.04744,-0.01473],[-0.08875,-0.02542,0.03807,0.00159],[-0.04461,-0.04672,0.01008,0.008684]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -0.68
! Library reaction: Unclassified CO2(15)+C3H4(718)(+M)=CO2(15)+C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.129e+01 -1.509e+00 -9.248e-02 2.391e-03 / CHEB/ 2.716e+01 7.910e-01 -1.156e-01 -1.117e-02 / CHEB/ 4.913e-01 4.148e-01 -5.214e-03 -2.405e-02 / CHEB/ -4.906e-02 1.122e-01 4.744e-02 -1.473e-02 / CHEB/ -8.875e-02 -2.542e-02 3.807e-02 1.590e-03 / CHEB/ -4.461e-02 -4.672e-02 1.008e-02 8.684e-03 / DUPLICATE
473. OH(8) + CH2O(19) ⇔ H(6) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.2+3.5+3.2+2.9
log10(k(10 bar)/[mole,m,s]) +3.2+3.5+3.2+2.9
Chebyshev(coeffs=[[8.852,-0.002177,-0.001512,-0.000836],[0.555,-0.0008908,-0.0006161,-0.0003385],[-0.5195,0.0004257,0.0002963,0.0001646],[-0.1676,0.0009276,0.0006433,0.000355],[-0.06083,0.0006047,0.0004187,0.0002304],[-0.02356,0.0001416,9.767e-05,5.343e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -21.13
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -18.35
! Library reaction: Unclassified OH(8)+CH2O(19)(+M)=H(6)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.852e+00 -2.177e-03 -1.512e-03 -8.360e-04 / CHEB/ 5.550e-01 -8.908e-04 -6.161e-04 -3.385e-04 / CHEB/ -5.195e-01 4.257e-04 2.963e-04 1.646e-04 / CHEB/ -1.676e-01 9.276e-04 6.433e-04 3.550e-04 / CHEB/ -6.083e-02 6.047e-04 4.187e-04 2.304e-04 / CHEB/ -2.356e-02 1.416e-04 9.767e-05 5.343e-05 /
474. H(6) + CH2O2(77) ⇔ H(6) + CH2O2(59) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.9-14.3-6.7-3.0
log10(k(10 bar)/[mole,m,s]) -36.9-14.3-6.7-3.0
Chebyshev(coeffs=[[-27.9,-7.738e-06,-5.386e-06,-2.991e-06],[33.22,-6.754e-06,-4.701e-06,-2.61e-06],[-0.01308,-1.075e-06,-7.481e-07,-4.154e-07],[0.005979,2.049e-06,1.426e-06,7.92e-07],[0.006718,2.094e-06,1.458e-06,8.094e-07],[0.001826,9.238e-07,6.43e-07,3.57e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 103.59
S298 (cal/mol*K) = 3.72
G298 (kcal/mol) = 102.48
! Library reaction: Unclassified H(6)+CH2O2(77)(+M)=H(6)+CH2O2(59)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.790e+01 -7.738e-06 -5.386e-06 -2.991e-06 / CHEB/ 3.322e+01 -6.754e-06 -4.701e-06 -2.610e-06 / CHEB/ -1.308e-02 -1.075e-06 -7.481e-07 -4.154e-07 / CHEB/ 5.979e-03 2.049e-06 1.426e-06 7.920e-07 / CHEB/ 6.718e-03 2.094e-06 1.458e-06 8.094e-07 / CHEB/ 1.826e-03 9.238e-07 6.430e-07 3.570e-07 /
475. CH(5) + C2H(21) ⇔ C(4) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(4.53e+11,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = -48.97
! Library reaction: Unclassified CH(5)+C2H(21)=C(4)+C2H2(22) 4.530000e+11 -0.000 0.000
476. CH3(18) + C2H3O(346) ⇔ CH4(1) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -90.56
! Library reaction: Unclassified CH3(18)+C2H3O(346)=CH4(1)+CH2CO(27) 8.490000e+13 -0.000 0.000
477. OH(8) + C2H3O(346) ⇔ H2O(3) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -106.11
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -105.25
! Library reaction: Unclassified OH(8)+C2H3O(346)=H2O(3)+CH2CO(27) 2.410000e+13 0.000 0.000
478. CH2(T)(17) + C2H3O(346) ⇔ CH3(18) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.95
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -96.67
! Library reaction: Unclassified CH2(T)(17)+C2H3O(346)=CH3(18)+CH2CO(27) 1.210000e+12 -0.000 0.000
479. O(7) + C2H3O(346) ⇔ OH(8) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -90.15
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -90.58
! Library reaction: Unclassified O(7)+C2H3O(346)=OH(8)+CH2CO(27) 9.040000e+13 -0.000 0.000
480. H(6) + C2H3O(346) ⇔ H2(9) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.55
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -91.49
! Library reaction: Unclassified H(6)+C2H3O(346)=H2(9)+CH2CO(27) 2.000000e+13 0.000 0.000
481. HCO(16) + C2H3O(346) ⇔ CH2O(19) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.65
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -74.06
! Library reaction: Unclassified HCO(16)+C2H3O(346)=CH2O(19)+CH2CO(27) 1.810000e+14 0.000 0.000
482. C2H3(28) + C2H3O(346) ⇔ CH2CO(27) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.79
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -95.57
! Library reaction: Unclassified C2H3(28)+C2H3O(346)=CH2CO(27)+C2H4(29) 3.010000e+13 0.000 0.000
483. C2H(21) + C2H3O(346) ⇔ C2H2(22) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -120.68
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = -118.60
! Library reaction: Unclassified C2H(21)+C2H3O(346)=C2H2(22)+CH2CO(27) 1.203330e+13 -0.000 0.000
484. O2(2) + C2H3O(346) ⇔ HO2(12) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -36.51
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = -37.02
! Library reaction: Unclassified O2(2)+C2H3O(346)=HO2(12)+CH2CO(27) 1.144180e+13 -0.000 0.000
485. C2H3O(346) + C2H5(31) ⇔ CH2CO(27) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.3
Arrhenius(A=(9.24918e+13,'cm^3/(mol*s)'), n=-0.499, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.10
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -85.92
! Library reaction: Unclassified C2H3O(346)+C2H5(31)=CH2CO(27)+C2H6(30) 9.249180e+13 -0.499 0.000
486. HO2(12) + C2H3O(346) ⇔ H2O2(13) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.87
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -74.05
! Library reaction: Unclassified HO2(12)+C2H3O(346)=H2O2(13)+CH2CO(27) 1.210000e+13 0.000 0.000
487. HO2(12) + CH2CO(27) ⇔ O2(2) + C2H3O(346) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.8-5.8-2.6-0.9
log10(k(10 bar)/[mole,m,s]) -14.8-5.8-2.6-0.9
Chebyshev(coeffs=[[-7.317,-0.001064,-0.0007402,-0.0004106],[13.04,0.0008744,0.000608,0.000337],[0.3465,-0.0002352,-0.0001635,-9.049e-05],[0.06782,7.712e-05,5.359e-05,2.967e-05],[0.00826,0.0001015,7.064e-05,3.919e-05],[-0.0001583,5.562e-05,3.87e-05,2.147e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 36.51
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = 37.02
! Library reaction: Unclassified HO2(12)+CH2CO(27)(+M)=O2(2)+C2H3O(346)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.317e+00 -1.064e-03 -7.402e-04 -4.106e-04 / CHEB/ 1.304e+01 8.744e-04 6.080e-04 3.370e-04 / CHEB/ 3.465e-01 -2.352e-04 -1.635e-04 -9.049e-05 / CHEB/ 6.782e-02 7.712e-05 5.359e-05 2.967e-05 / CHEB/ 8.260e-03 1.015e-04 7.064e-05 3.919e-05 / CHEB/ -1.583e-04 5.562e-05 3.870e-05 2.147e-05 /
488. HCCO(20) + C2H3O(346) ⇔ CH2CO(27) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -93.68
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -92.83
! Library reaction: Unclassified HCCO(20)+C2H3O(346)=CH2CO(27)+CH2CO(27) 3.010000e+13 0.000 0.000
489. CH2CO(27) + CH2CO(27) ⇔ HCCO(20) + C2H3O(346) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.3-14.5-7.7-4.3
log10(k(10 bar)/[mole,m,s]) -35.3-14.5-7.7-4.3
Chebyshev(coeffs=[[-26.54,-0.1158,-0.07404,-0.0353],[30.31,0.09683,0.05906,0.02543],[-0.01283,-0.01822,-0.009549,-0.00257],[-0.06538,-0.0009522,-0.0009562,-0.0007639],[-0.02458,0.009608,0.0061,0.002856],[0.005102,0.007209,0.004801,0.002468]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 93.68
S298 (cal/mol*K) = 2.82
G298 (kcal/mol) = 92.83
! Library reaction: Unclassified CH2CO(27)+CH2CO(27)(+M)=HCCO(20)+C2H3O(346)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.654e+01 -1.158e-01 -7.404e-02 -3.530e-02 / CHEB/ 3.031e+01 9.683e-02 5.906e-02 2.543e-02 / CHEB/ -1.283e-02 -1.822e-02 -9.549e-03 -2.570e-03 / CHEB/ -6.538e-02 -9.522e-04 -9.562e-04 -7.639e-04 / CHEB/ -2.458e-02 9.608e-03 6.100e-03 2.856e-03 / CHEB/ 5.102e-03 7.209e-03 4.801e-03 2.468e-03 /
490. OH(8) + C2H2(22) ⇔ C2H3O(346) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.5+2.6+2.5+2.4
log10(k(10 bar)/[mole,m,s]) +2.7+3.1+3.2+3.2
Chebyshev(coeffs=[[8.198,0.8661,-0.2423,0.002274],[0.1165,0.749,0.04458,-0.04103],[-0.07169,0.1568,0.05834,-0.008492],[-0.02404,-0.008018,0.01893,0.007224],[-0.01265,-0.02527,-0.001396,0.004665],[-0.0135,-0.01306,-0.004733,0.0006418]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -35.56
S298 (cal/mol*K) = -27.86
G298 (kcal/mol) = -27.26
! Library reaction: Unclassified OH(8)+C2H2(22)(+M)=C2H3O(346)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.198e+00 8.661e-01 -2.423e-01 2.274e-03 / CHEB/ 1.165e-01 7.490e-01 4.458e-02 -4.103e-02 / CHEB/ -7.169e-02 1.568e-01 5.834e-02 -8.492e-03 / CHEB/ -2.404e-02 -8.018e-03 1.893e-02 7.224e-03 / CHEB/ -1.265e-02 -2.527e-02 -1.396e-03 4.665e-03 / CHEB/ -1.350e-02 -1.306e-02 -4.733e-03 6.418e-04 /
491. H(6) + CH2CO(27) ⇔ C2H3O(346) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.6+3.7+4.0+4.1
log10(k(10 bar)/[mole,m,s]) +2.8+4.3+4.7+4.9
Chebyshev(coeffs=[[8.53,0.822,-0.1001,0.002933],[1.706,0.8665,0.001155,-0.01687],[-0.123,0.1983,0.04744,0.0005937],[-0.046,-0.001296,0.01241,0.004607],[0.005372,-0.01508,-0.001846,0.0005319],[0.009033,-0.003096,-0.001061,-0.0005446]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -12.65
S298 (cal/mol*K) = -23.39
G298 (kcal/mol) = -5.68
! Library reaction: Unclassified H(6)+CH2CO(27)(+M)=C2H3O(346)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.530e+00 8.220e-01 -1.001e-01 2.933e-03 / CHEB/ 1.706e+00 8.665e-01 1.155e-03 -1.687e-02 / CHEB/ -1.230e-01 1.983e-01 4.744e-02 5.937e-04 / CHEB/ -4.600e-02 -1.296e-03 1.241e-02 4.607e-03 / CHEB/ 5.372e-03 -1.508e-02 -1.846e-03 5.319e-04 / CHEB/ 9.033e-03 -3.096e-03 -1.061e-03 -5.446e-04 /
492. CO(14) + CH3(18) ⇔ H(6) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.4-10.6-4.1-0.8
log10(k(10 bar)/[mole,m,s]) -29.4-10.6-4.1-0.8
Chebyshev(coeffs=[[-20.74,-0.0005419,-0.000377,-0.0002092],[27.64,0.0004565,0.0003176,0.0001762],[0.1809,-7.399e-05,-5.145e-05,-2.852e-05],[0.07943,-4.533e-05,-3.155e-05,-1.752e-05],[0.02779,-1.504e-05,-1.047e-05,-5.815e-06],[0.00855,-1.723e-06,-1.2e-06,-6.662e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 84.60
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = 85.08
! Library reaction: Unclassified CO(14)+CH3(18)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.074e+01 -5.419e-04 -3.770e-04 -2.092e-04 / CHEB/ 2.764e+01 4.565e-04 3.176e-04 1.762e-04 / CHEB/ 1.809e-01 -7.399e-05 -5.145e-05 -2.852e-05 / CHEB/ 7.943e-02 -4.533e-05 -3.155e-05 -1.752e-05 / CHEB/ 2.779e-02 -1.504e-05 -1.047e-05 -5.815e-06 / CHEB/ 8.550e-03 -1.723e-06 -1.200e-06 -6.662e-07 /
493. CO(14) + C2H5(31) ⇔ CH3(18) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.9-7.6-2.1+0.7
log10(k(10 bar)/[mole,m,s]) -23.9-7.6-2.1+0.7
Chebyshev(coeffs=[[-15.67,-0.001042,-0.0007251,-0.0004022],[23.9,0.0006945,0.0004829,0.0002677],[0.07403,-0.0003261,-0.0002267,-0.0001256],[0.03826,-0.0001172,-8.156e-05,-4.528e-05],[0.01538,2.595e-05,1.804e-05,9.995e-06],[0.005322,9.809e-06,6.837e-06,3.805e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 74.01
S298 (cal/mol*K) = 5.61
G298 (kcal/mol) = 72.34
! Library reaction: Unclassified CO(14)+C2H5(31)(+M)=CH3(18)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.567e+01 -1.042e-03 -7.251e-04 -4.022e-04 / CHEB/ 2.390e+01 6.945e-04 4.829e-04 2.677e-04 / CHEB/ 7.403e-02 -3.261e-04 -2.267e-04 -1.256e-04 / CHEB/ 3.826e-02 -1.172e-04 -8.156e-05 -4.528e-05 / CHEB/ 1.538e-02 2.595e-05 1.804e-05 9.995e-06 / CHEB/ 5.322e-03 9.809e-06 6.837e-06 3.805e-06 /
494. CH3(18) + C2H2O(128) ⇔ CH4(1) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.1+6.1+6.0
Arrhenius(A=(2.19892e+13,'cm^3/(mol*s)'), n=-0.4, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -51.51
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -49.27
! Library reaction: Unclassified CH3(18)+C2H2O(128)=CH4(1)+HCCO(20) 2.198920e+13 -0.400 0.000
495. OH(8) + C2H2O(128) ⇔ H2O(3) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.0+7.2+7.4
Arrhenius(A=(5.09776e+08,'cm^3/(mol*s)'), n=1.42, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -65.29
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -63.95
! Library reaction: Unclassified OH(8)+C2H2O(128)=H2O(3)+HCCO(20) 5.097760e+08 1.420 0.000
496. CH2(T)(17) + C2H2O(128) ⇔ CH3(18) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.6+7.7
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=-0, Ea=(1.09,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -57.13
S298 (cal/mol*K) = -5.90
G298 (kcal/mol) = -55.37
! Library reaction: Unclassified CH2(T)(17)+C2H2O(128)=CH3(18)+HCCO(20) 6.020000e+13 -0.000 1.090
497. H(6) + C2H2O(128) ⇔ H2(9) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.5+7.5+7.5
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0.642,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -50.74
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = -50.20
! Library reaction: Unclassified H(6)+C2H2O(128)=H2(9)+HCCO(20) 4.000000e+13 0.000 0.642
498. C2H2O(128) + C2H3(28) ⇔ HCCO(20) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.97
S298 (cal/mol*K) = -9.06
G298 (kcal/mol) = -54.27
! Library reaction: Unclassified C2H2O(128)+C2H3(28)=HCCO(20)+C2H4(29) 6.666660e+11 0.000 0.000
499. C2H2O(128) + C2H5(31) ⇔ HCCO(20) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.7+5.7+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0.54,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -47.28
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = -44.63
! Library reaction: Unclassified C2H2O(128)+C2H5(31)=HCCO(20)+C2H6(30) 6.666660e+11 0.000 0.540
500. C2H(21) + C2H2O(128) ⇔ HCCO(20) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.86
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -77.30
! Library reaction: Unclassified C2H(21)+C2H2O(128)=HCCO(20)+C2H2(22) 6.666660e+11 0.000 0.000
501. H(6) + HCCO(20) ⇔ C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.7+7.0+6.9+6.7
log10(k(10 bar)/[mole,m,s]) +7.1+7.6+7.6+7.5
Chebyshev(coeffs=[[12.49,1.118,-0.3283,-0.01429],[0.1409,0.5666,0.1744,-0.02204],[-0.01275,0.01542,0.01387,0.005065],[-0.1441,0.02371,0.02231,0.01235],[-0.06573,0.0151,0.004747,-0.0007169],[-0.01981,-0.005235,-0.002602,-0.0001301]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -53.47
S298 (cal/mol*K) = -21.79
G298 (kcal/mol) = -46.98
! Library reaction: Unclassified H(6)+HCCO(20)(+M)=C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.249e+01 1.118e+00 -3.283e-01 -1.429e-02 / CHEB/ 1.409e-01 5.666e-01 1.744e-01 -2.204e-02 / CHEB/ -1.275e-02 1.542e-02 1.387e-02 5.065e-03 / CHEB/ -1.441e-01 2.371e-02 2.231e-02 1.235e-02 / CHEB/ -6.573e-02 1.510e-02 4.747e-03 -7.169e-04 / CHEB/ -1.981e-02 -5.235e-03 -2.602e-03 -1.301e-04 /
502. HCO(16) + C2H2O(128) ⇔ CH2O(19) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.4+5.5+5.6
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(2.117,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -34.84
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -32.76
! Library reaction: Unclassified HCO(16)+C2H2O(128)=CH2O(19)+HCCO(20) 6.666660e+11 0.000 2.117
503. O(7) + C2H2O(128) ⇔ OH(8) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.7+7.1+7.3
Arrhenius(A=(1.1045e+10,'cm^3/(mol*s)'), n=1.067, Ea=(2.438,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -49.34
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = -49.29
! Library reaction: Unclassified O(7)+C2H2O(128)=OH(8)+HCCO(20) 1.104502e+10 1.067 2.438
504. CH2O(19) + CH2CO(27) ⇔ CH2O(19) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.0-9.5-4.2-1.6
log10(k(10 bar)/[mole,m,s]) -25.0-9.5-4.2-1.6
Chebyshev(coeffs=[[-16.76,-0.01894,-0.01303,-0.007091],[22.55,0.0163,0.01116,0.006024],[0.2099,0.001381,0.0009888,0.000574],[0.03156,0.000292,0.0002054,0.000116],[-0.00099,-0.0001206,-8.197e-05,-4.371e-05],[-0.001849,-0.0001464,-0.0001012,-5.559e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.676e+01 -1.894e-02 -1.303e-02 -7.091e-03 / CHEB/ 2.255e+01 1.630e-02 1.116e-02 6.024e-03 / CHEB/ 2.099e-01 1.381e-03 9.888e-04 5.740e-04 / CHEB/ 3.156e-02 2.920e-04 2.054e-04 1.160e-04 / CHEB/ -9.900e-04 -1.206e-04 -8.197e-05 -4.371e-05 / CHEB/ -1.849e-03 -1.464e-04 -1.012e-04 -5.559e-05 / DUPLICATE
505. CH2O(19) + CH2CO(27) ⇔ CH2O(19) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -57.2-26.7-16.0-10.5
log10(k(10 bar)/[mole,m,s]) -57.2-26.7-16.0-10.5
Chebyshev(coeffs=[[-46.68,-0.01311,-0.008993,-0.004874],[44.65,0.01743,0.01195,0.006469],[0.5996,-0.003064,-0.002089,-0.001121],[0.2342,-0.002271,-0.001565,-0.000855],[0.009008,0.0003575,0.0002465,0.0001347],[-0.02151,0.0007652,0.0005256,0.0002855]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.668e+01 -1.311e-02 -8.993e-03 -4.874e-03 / CHEB/ 4.465e+01 1.743e-02 1.195e-02 6.469e-03 / CHEB/ 5.996e-01 -3.064e-03 -2.089e-03 -1.121e-03 / CHEB/ 2.342e-01 -2.271e-03 -1.565e-03 -8.550e-04 / CHEB/ 9.008e-03 3.575e-04 2.465e-04 1.347e-04 / CHEB/ -2.151e-02 7.652e-04 5.256e-04 2.855e-04 / DUPLICATE
506. CH2O(19) + CH2CO(27) ⇔ CH2O(19) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.5-7.2-2.4+0.1
log10(k(10 bar)/[mole,m,s]) -21.5-7.2-2.4+0.1
Chebyshev(coeffs=[[-13.54,-0.01981,-0.01364,-0.007436],[20.94,0.01293,0.008838,0.004762],[0.122,0.0006068,0.0004436,0.0002657],[0.04085,0.0003913,0.0002708,0.0001489],[0.005849,0.0001843,0.0001281,7.092e-05],[-0.002621,8.289e-05,5.766e-05,3.199e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.354e+01 -1.981e-02 -1.364e-02 -7.436e-03 / CHEB/ 2.094e+01 1.293e-02 8.838e-03 4.762e-03 / CHEB/ 1.220e-01 6.068e-04 4.436e-04 2.657e-04 / CHEB/ 4.085e-02 3.913e-04 2.708e-04 1.489e-04 / CHEB/ 5.849e-03 1.843e-04 1.281e-04 7.092e-05 / CHEB/ -2.621e-03 8.289e-05 5.766e-05 3.199e-05 / DUPLICATE
507. CH2O(19) + CH2CO(27) ⇔ CH2O(19) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.2-9.0-3.7-0.9
log10(k(10 bar)/[mole,m,s]) -24.2-9.0-3.7-0.9
Chebyshev(coeffs=[[-15.9,-0.02314,-0.01589,-0.00863],[22.18,0.0166,0.01132,0.006068],[0.3342,0.001209,0.0008728,0.0005129],[0.08985,0.0006698,0.0004642,0.000256],[0.02242,0.0002638,0.0001839,0.0001024],[0.00177,8.146e-05,5.717e-05,3.218e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.590e+01 -2.314e-02 -1.589e-02 -8.630e-03 / CHEB/ 2.218e+01 1.660e-02 1.132e-02 6.068e-03 / CHEB/ 3.342e-01 1.209e-03 8.728e-04 5.129e-04 / CHEB/ 8.985e-02 6.698e-04 4.642e-04 2.560e-04 / CHEB/ 2.242e-02 2.638e-04 1.839e-04 1.024e-04 / CHEB/ 1.770e-03 8.146e-05 5.717e-05 3.218e-05 / DUPLICATE
508. CH2O(19) + CH2CO(27) ⇔ CH2O(19) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.8-11.5-5.9-3.2
log10(k(10 bar)/[mole,m,s]) -28.8-11.5-5.9-3.2
Chebyshev(coeffs=[[-20.56,-0.01443,-0.009938,-0.005422],[25.16,0.01205,0.008265,0.004474],[-0.1244,0.0002957,0.0002285,0.0001476],[-0.07089,0.000131,9.192e-05,5.17e-05],[-0.0507,0.0001322,9.154e-05,5.037e-05],[-0.02662,6.757e-05,4.677e-05,2.573e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.056e+01 -1.443e-02 -9.938e-03 -5.422e-03 / CHEB/ 2.516e+01 1.205e-02 8.265e-03 4.474e-03 / CHEB/ -1.244e-01 2.957e-04 2.285e-04 1.476e-04 / CHEB/ -7.089e-02 1.310e-04 9.192e-05 5.170e-05 / CHEB/ -5.070e-02 1.322e-04 9.154e-05 5.037e-05 / CHEB/ -2.662e-02 6.757e-05 4.677e-05 2.573e-05 / DUPLICATE
509. CH2O(19) + CH2CO(27) ⇔ CH2O(19) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.6-8.9-3.7-1.1
log10(k(10 bar)/[mole,m,s]) -24.6-8.9-3.7-1.1
Chebyshev(coeffs=[[-16.49,-0.02495,-0.01712,-0.009285],[22.93,0.01696,0.01154,0.006168],[-0.01944,0.0009781,0.0007167,0.0004304],[-0.01687,0.0006623,0.000458,0.0002516],[-0.01792,0.00035,0.0002431,0.0001344],[-0.01487,0.0001727,0.0001202,6.668e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.649e+01 -2.495e-02 -1.712e-02 -9.285e-03 / CHEB/ 2.293e+01 1.696e-02 1.154e-02 6.168e-03 / CHEB/ -1.944e-02 9.781e-04 7.167e-04 4.304e-04 / CHEB/ -1.687e-02 6.623e-04 4.580e-04 2.516e-04 / CHEB/ -1.792e-02 3.500e-04 2.431e-04 1.344e-04 / CHEB/ -1.487e-02 1.727e-04 1.202e-04 6.668e-05 / DUPLICATE
510. CH2CO(27) + C2H4(29) ⇔ C2H2O(128) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.1-7.9-2.9-0.4
log10(k(10 bar)/[mole,m,s]) -22.1-7.9-2.9-0.4
Chebyshev(coeffs=[[-13.96,-0.01881,-0.01295,-0.007051],[20.74,0.01512,0.01035,0.005585],[0.3116,0.0008753,0.0006362,0.0003776],[0.08978,0.0001813,0.0001274,7.191e-05],[0.03288,-4.652e-05,-3.134e-05,-1.645e-05],[0.01382,-5.941e-05,-4.1e-05,-2.244e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2CO(27)+C2H4(29)(+M)=C2H2O(128)+C2H4(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.396e+01 -1.881e-02 -1.295e-02 -7.051e-03 / CHEB/ 2.074e+01 1.512e-02 1.035e-02 5.585e-03 / CHEB/ 3.116e-01 8.753e-04 6.362e-04 3.776e-04 / CHEB/ 8.978e-02 1.813e-04 1.274e-04 7.191e-05 / CHEB/ 3.288e-02 -4.652e-05 -3.134e-05 -1.645e-05 / CHEB/ 1.382e-02 -5.941e-05 -4.100e-05 -2.244e-05 / DUPLICATE
511. CH2CO(27) + C2H4(29) ⇔ C2H2O(128) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.7-10.3-4.4-1.4
log10(k(10 bar)/[mole,m,s]) -27.7-10.3-4.4-1.4
Chebyshev(coeffs=[[-19.2,-0.01944,-0.01337,-0.007282],[25.39,0.01502,0.01028,0.005543],[0.2117,0.001288,0.0009191,0.0005308],[0.03887,0.000415,0.0002893,0.000161],[0.006297,-1.659e-05,-9.99e-06,-4.123e-06],[0.004477,-9.324e-05,-6.415e-05,-3.493e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2CO(27)+C2H4(29)(+M)=C2H2O(128)+C2H4(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.920e+01 -1.944e-02 -1.337e-02 -7.282e-03 / CHEB/ 2.539e+01 1.502e-02 1.028e-02 5.543e-03 / CHEB/ 2.117e-01 1.288e-03 9.191e-04 5.308e-04 / CHEB/ 3.887e-02 4.150e-04 2.893e-04 1.610e-04 / CHEB/ 6.297e-03 -1.659e-05 -9.990e-06 -4.123e-06 / CHEB/ 4.477e-03 -9.324e-05 -6.415e-05 -3.493e-05 / DUPLICATE
512. CH2CO(27) + C2H4(29) ⇔ C2H2O(128) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.1-6.0-1.4+0.9
log10(k(10 bar)/[mole,m,s]) -19.1-6.0-1.4+0.9
Chebyshev(coeffs=[[-11.15,-0.02262,-0.01554,-0.00845],[19.18,0.01495,0.01019,0.005467],[0.249,0.0007696,0.0005638,0.0003386],[0.07068,0.0005227,0.0003614,0.0001985],[0.01618,0.0002808,0.0001948,0.0001076],[0.001826,0.0001488,0.0001034,5.719e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2CO(27)+C2H4(29)(+M)=C2H2O(128)+C2H4(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.115e+01 -2.262e-02 -1.554e-02 -8.450e-03 / CHEB/ 1.918e+01 1.495e-02 1.019e-02 5.467e-03 / CHEB/ 2.490e-01 7.696e-04 5.638e-04 3.386e-04 / CHEB/ 7.068e-02 5.227e-04 3.614e-04 1.985e-04 / CHEB/ 1.618e-02 2.808e-04 1.948e-04 1.076e-04 / CHEB/ 1.826e-03 1.488e-04 1.034e-04 5.719e-05 / DUPLICATE
513. CO2(15) + CH2CO(27) ⇔ CO2(15) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.8-13.2-6.5-3.2
log10(k(10 bar)/[mole,m,s]) -32.8-13.2-6.5-3.2
Chebyshev(coeffs=[[-23.97,-0.02103,-0.01445,-0.007856],[28.56,0.01662,0.01136,0.006113],[0.2302,0.001623,0.001157,0.0006676],[0.0223,0.0007571,0.000526,0.0002912],[-0.01912,0.0001672,0.0001177,6.659e-05],[-0.01625,-5.833e-05,-3.951e-05,-2.094e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.397e+01 -2.103e-02 -1.445e-02 -7.856e-03 / CHEB/ 2.856e+01 1.662e-02 1.136e-02 6.113e-03 / CHEB/ 2.302e-01 1.623e-03 1.157e-03 6.676e-04 / CHEB/ 2.230e-02 7.571e-04 5.260e-04 2.912e-04 / CHEB/ -1.912e-02 1.672e-04 1.177e-04 6.659e-05 / CHEB/ -1.625e-02 -5.833e-05 -3.951e-05 -2.094e-05 / DUPLICATE
514. CO2(15) + CH2CO(27) ⇔ CO2(15) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -61.6-27.7-16.2-10.5
log10(k(10 bar)/[mole,m,s]) -61.6-27.7-16.2-10.5
Chebyshev(coeffs=[[-50.87,-0.01934,-0.01331,-0.007242],[49.58,0.01576,0.01078,0.005817],[0.224,0.001186,0.0008532,0.0004992],[0.0441,0.0004272,0.0002975,0.0001654],[0.004572,2.939e-05,2.136e-05,1.268e-05],[0.004751,-7.647e-05,-5.277e-05,-2.889e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.087e+01 -1.934e-02 -1.331e-02 -7.242e-03 / CHEB/ 4.958e+01 1.576e-02 1.078e-02 5.817e-03 / CHEB/ 2.240e-01 1.186e-03 8.532e-04 4.992e-04 / CHEB/ 4.410e-02 4.272e-04 2.975e-04 1.654e-04 / CHEB/ 4.572e-03 2.939e-05 2.136e-05 1.268e-05 / CHEB/ 4.751e-03 -7.647e-05 -5.277e-05 -2.889e-05 / DUPLICATE
515. CO2(15) + CH2CO(27) ⇔ CO2(15) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.7-11.7-5.2-2.0
log10(k(10 bar)/[mole,m,s]) -30.8-11.7-5.3-2.0
Chebyshev(coeffs=[[-22.11,-0.02101,-0.01445,-0.007868],[27.9,0.01407,0.009605,0.005164],[0.128,0.0004327,0.0003286,0.0002074],[0.03146,0.0002381,0.0001647,9.054e-05],[0.007263,7.396e-05,5.168e-05,2.888e-05],[0.001089,2.021e-05,1.42e-05,7.999e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.211e+01 -2.101e-02 -1.445e-02 -7.868e-03 / CHEB/ 2.790e+01 1.407e-02 9.605e-03 5.164e-03 / CHEB/ 1.280e-01 4.327e-04 3.286e-04 2.074e-04 / CHEB/ 3.146e-02 2.381e-04 1.647e-04 9.054e-05 / CHEB/ 7.263e-03 7.396e-05 5.168e-05 2.888e-05 / CHEB/ 1.089e-03 2.021e-05 1.420e-05 7.999e-06 / DUPLICATE
516. CO2(15) + CH2CO(27) ⇔ CO2(15) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.8-12.4-6.1-2.9
log10(k(10 bar)/[mole,m,s]) -30.8-12.4-6.1-2.9
Chebyshev(coeffs=[[-22.13,-0.02271,-0.01559,-0.008456],[26.88,0.01852,0.01263,0.00678],[0.2528,0.001605,0.001153,0.0006721],[0.06346,0.0005035,0.0003509,0.0001953],[0.02233,-6.848e-05,-4.529e-05,-2.298e-05],[0.01033,-0.0001607,-0.0001107,-6.037e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.213e+01 -2.271e-02 -1.559e-02 -8.456e-03 / CHEB/ 2.688e+01 1.852e-02 1.263e-02 6.780e-03 / CHEB/ 2.528e-01 1.605e-03 1.153e-03 6.721e-04 / CHEB/ 6.346e-02 5.035e-04 3.509e-04 1.953e-04 / CHEB/ 2.233e-02 -6.848e-05 -4.529e-05 -2.298e-05 / CHEB/ 1.033e-02 -1.607e-04 -1.107e-04 -6.037e-05 / DUPLICATE
517. CO2(15) + CH2CO(27) ⇔ CO2(15) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.8-15.9-8.5-4.9
log10(k(10 bar)/[mole,m,s]) -37.8-15.9-8.5-4.9
Chebyshev(coeffs=[[-28.88,-0.01267,-0.008754,-0.004801],[32.12,0.006932,0.00476,0.002583],[0.03269,5.865e-06,1.58e-05,1.944e-05],[-0.008632,0.0003482,0.0002406,0.0001319],[-0.02278,0.0003052,0.0002111,0.000116],[-0.0185,0.000177,0.0001227,6.766e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.888e+01 -1.267e-02 -8.754e-03 -4.801e-03 / CHEB/ 3.212e+01 6.932e-03 4.760e-03 2.583e-03 / CHEB/ 3.269e-02 5.865e-06 1.580e-05 1.944e-05 / CHEB/ -8.632e-03 3.482e-04 2.406e-04 1.319e-04 / CHEB/ -2.278e-02 3.052e-04 2.111e-04 1.160e-04 / CHEB/ -1.850e-02 1.770e-04 1.227e-04 6.766e-05 / DUPLICATE
518. CO2(15) + CH2CO(27) ⇔ CO2(15) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.7-15.5-8.1-4.4
log10(k(10 bar)/[mole,m,s]) -37.7-15.5-8.1-4.4
Chebyshev(coeffs=[[-28.71,-0.02342,-0.01609,-0.008738],[32.54,0.01579,0.01076,0.005759],[0.00752,0.0002905,0.0002397,0.0001671],[-0.008427,0.0002228,0.0001537,8.412e-05],[-0.01245,0.0001181,8.2e-05,4.532e-05],[-0.01041,6.556e-05,4.551e-05,2.516e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.871e+01 -2.342e-02 -1.609e-02 -8.738e-03 / CHEB/ 3.254e+01 1.579e-02 1.076e-02 5.759e-03 / CHEB/ 7.520e-03 2.905e-04 2.397e-04 1.671e-04 / CHEB/ -8.427e-03 2.228e-04 1.537e-04 8.412e-05 / CHEB/ -1.245e-02 1.181e-04 8.200e-05 4.532e-05 / CHEB/ -1.041e-02 6.556e-05 4.551e-05 2.516e-05 / DUPLICATE
519. C2H2(22) + CH2CO(27) ⇔ C2H2(22) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.1-9.2-4.3-1.8
log10(k(10 bar)/[mole,m,s]) -23.1-9.2-4.3-1.8
Chebyshev(coeffs=[[-15.05,-0.001684,-0.001171,-0.0006487],[20.42,0.001776,0.001234,0.0006834],[0.2293,-0.0001104,-7.63e-05,-4.184e-05],[0.0824,-4.228e-05,-2.945e-05,-1.637e-05],[0.02576,-1.565e-05,-1.09e-05,-6.055e-06],[0.005716,-3.453e-06,-2.407e-06,-1.339e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified C2H2(22)+CH2CO(27)(+M)=C2H2(22)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.505e+01 -1.684e-03 -1.171e-03 -6.487e-04 / CHEB/ 2.042e+01 1.776e-03 1.234e-03 6.834e-04 / CHEB/ 2.293e-01 -1.104e-04 -7.630e-05 -4.184e-05 / CHEB/ 8.240e-02 -4.228e-05 -2.945e-05 -1.637e-05 / CHEB/ 2.576e-02 -1.565e-05 -1.090e-05 -6.055e-06 / CHEB/ 5.716e-03 -3.453e-06 -2.407e-06 -1.339e-06 / DUPLICATE
520. C2H2(22) + CH2CO(27) ⇔ C2H2(22) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.5-11.5-5.2-1.9
log10(k(10 bar)/[mole,m,s]) -29.5-11.5-5.2-1.9
Chebyshev(coeffs=[[-20.8,-0.01971,-0.01357,-0.007398],[26.38,0.01286,0.008794,0.004739],[0.3906,0.0005691,0.0004175,0.0002513],[0.1302,0.0003881,0.0002685,0.0001476],[0.04102,0.0001993,0.0001384,7.655e-05],[0.01212,0.0001047,7.272e-05,4.023e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified C2H2(22)+CH2CO(27)(+M)=C2H2(22)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.080e+01 -1.971e-02 -1.357e-02 -7.398e-03 / CHEB/ 2.638e+01 1.286e-02 8.794e-03 4.739e-03 / CHEB/ 3.906e-01 5.691e-04 4.175e-04 2.513e-04 / CHEB/ 1.302e-01 3.881e-04 2.685e-04 1.476e-04 / CHEB/ 4.102e-02 1.993e-04 1.384e-04 7.655e-05 / CHEB/ 1.212e-02 1.047e-04 7.272e-05 4.023e-05 / DUPLICATE
521. C2H2(22) + CH2CO(27) ⇔ C2H2(22) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.0-5.7-1.1+1.2
log10(k(10 bar)/[mole,m,s]) -19.0-5.7-1.1+1.2
Chebyshev(coeffs=[[-11.07,-0.02136,-0.01469,-0.007991],[19.43,0.0148,0.01011,0.005435],[0.1901,0.00117,0.0008385,0.0004876],[0.03156,0.0007905,0.0005474,0.0003014],[-0.01207,0.0004149,0.0002882,0.0001595],[-0.01793,0.0001863,0.0001297,7.208e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified C2H2(22)+CH2CO(27)(+M)=C2H2(22)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.107e+01 -2.136e-02 -1.469e-02 -7.991e-03 / CHEB/ 1.943e+01 1.480e-02 1.011e-02 5.435e-03 / CHEB/ 1.901e-01 1.170e-03 8.385e-04 4.876e-04 / CHEB/ 3.156e-02 7.905e-04 5.474e-04 3.014e-04 / CHEB/ -1.207e-02 4.149e-04 2.882e-04 1.595e-04 / CHEB/ -1.793e-02 1.863e-04 1.297e-04 7.208e-05 / DUPLICATE
522. HO2(12) + CH2CO(27) ⇔ HO2(12) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.7-7.4-3.1-0.9
log10(k(10 bar)/[mole,m,s]) -19.7-7.4-3.1-0.9
Chebyshev(coeffs=[[-11.93,-0.000323,-0.0002246,-0.0001246],[18.05,-0.0002253,-0.0001566,-8.669e-05],[0.1769,-0.0001348,-9.362e-05,-5.179e-05],[0.06987,-0.0001123,-7.8e-05,-4.316e-05],[0.02214,-6.216e-05,-4.315e-05,-2.386e-05],[0.006965,-1.779e-05,-1.232e-05,-6.775e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified HO2(12)+CH2CO(27)(+M)=HO2(12)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.193e+01 -3.230e-04 -2.246e-04 -1.246e-04 / CHEB/ 1.805e+01 -2.253e-04 -1.566e-04 -8.669e-05 / CHEB/ 1.769e-01 -1.348e-04 -9.362e-05 -5.179e-05 / CHEB/ 6.987e-02 -1.123e-04 -7.800e-05 -4.316e-05 / CHEB/ 2.214e-02 -6.216e-05 -4.315e-05 -2.386e-05 / CHEB/ 6.965e-03 -1.779e-05 -1.232e-05 -6.775e-06 /
523. CH3(18) + CH2CO(27) ⇔ CH3(18) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.1-3.5+0.4+2.4
log10(k(10 bar)/[mole,m,s]) -15.2-3.5+0.4+2.4
Chebyshev(coeffs=[[-7.65,-0.2233,-0.1272,-0.04702],[17.17,0.2313,0.1236,0.03769],[0.02412,-0.001065,0.007125,0.009926],[0.02433,-0.01881,-0.01023,-0.003087],[0.01272,-0.0007666,-0.002413,-0.002794],[0.0004361,-0.005467,-0.003103,-0.001185]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH3(18)+CH2CO(27)(+M)=CH3(18)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.650e+00 -2.233e-01 -1.272e-01 -4.702e-02 / CHEB/ 1.717e+01 2.313e-01 1.236e-01 3.769e-02 / CHEB/ 2.412e-02 -1.065e-03 7.125e-03 9.926e-03 / CHEB/ 2.433e-02 -1.881e-02 -1.023e-02 -3.087e-03 / CHEB/ 1.272e-02 -7.666e-04 -2.413e-03 -2.794e-03 / CHEB/ 4.361e-04 -5.467e-03 -3.103e-03 -1.185e-03 / DUPLICATE
524. CH2CO(27) + CH2CO(27) ⇔ CH2CO(27) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.2-14.9-7.2-3.3
log10(k(10 bar)/[mole,m,s]) -38.2-14.9-7.2-3.3
Chebyshev(coeffs=[[-29.1,-0.00417,-0.002896,-0.001602],[34.09,0.001919,0.001331,0.0007349],[0.01227,0.0005946,0.000413,0.0002285],[-0.006329,0.0001894,0.0001317,7.299e-05],[-0.004106,4.682e-05,3.263e-05,1.816e-05],[-0.003605,8.716e-06,6.107e-06,3.427e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.910e+01 -4.170e-03 -2.896e-03 -1.602e-03 / CHEB/ 3.409e+01 1.919e-03 1.331e-03 7.349e-04 / CHEB/ 1.227e-02 5.946e-04 4.130e-04 2.285e-04 / CHEB/ -6.329e-03 1.894e-04 1.317e-04 7.299e-05 / CHEB/ -4.106e-03 4.682e-05 3.263e-05 1.816e-05 / CHEB/ -3.605e-03 8.716e-06 6.107e-06 3.427e-06 / DUPLICATE
525. CH2CO(27) + CH2CO(27) ⇔ CH2CO(27) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.3-14.9-7.3-3.5
log10(k(10 bar)/[mole,m,s]) -38.3-14.9-7.3-3.5
Chebyshev(coeffs=[[-29.23,-0.006294,-0.004363,-0.002406],[34.18,0.005784,0.004003,0.002202],[-0.0975,0.0001519,0.0001101,6.516e-05],[-0.04265,-6.331e-05,-4.368e-05,-2.39e-05],[-0.02394,-5.731e-05,-3.98e-05,-2.202e-05],[-0.01144,-2.327e-05,-1.621e-05,-9.01e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.923e+01 -6.294e-03 -4.363e-03 -2.406e-03 / CHEB/ 3.418e+01 5.784e-03 4.003e-03 2.202e-03 / CHEB/ -9.750e-02 1.519e-04 1.101e-04 6.516e-05 / CHEB/ -4.265e-02 -6.331e-05 -4.368e-05 -2.390e-05 / CHEB/ -2.394e-02 -5.731e-05 -3.980e-05 -2.202e-05 / CHEB/ -1.144e-02 -2.327e-05 -1.621e-05 -9.010e-06 / DUPLICATE
526. CH2CO(27) + CH2CO(27) ⇔ CH2CO(27) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -61.9-27.2-15.5-9.6
log10(k(10 bar)/[mole,m,s]) -61.9-27.2-15.5-9.6
Chebyshev(coeffs=[[-51.18,-0.003017,-0.002094,-0.001157],[50.98,0.002734,0.001894,0.001043],[0.107,-0.0005347,-0.0003686,-0.0002013],[0.05807,-5.511e-06,-4.4e-06,-2.957e-06],[0.02195,2.295e-05,1.587e-05,8.715e-06],[0.006844,2.898e-06,2.048e-06,1.164e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.118e+01 -3.017e-03 -2.094e-03 -1.157e-03 / CHEB/ 5.098e+01 2.734e-03 1.894e-03 1.043e-03 / CHEB/ 1.070e-01 -5.347e-04 -3.686e-04 -2.013e-04 / CHEB/ 5.807e-02 -5.511e-06 -4.400e-06 -2.957e-06 / CHEB/ 2.195e-02 2.295e-05 1.587e-05 8.715e-06 / CHEB/ 6.844e-03 2.898e-06 2.048e-06 1.164e-06 / DUPLICATE
527. CH2CO(27) + CH2CO(27) ⇔ CH2CO(27) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.8-15.4-7.5-3.7
log10(k(10 bar)/[mole,m,s]) -38.8-15.4-7.5-3.7
Chebyshev(coeffs=[[-29.67,-0.0004654,-0.0003239,-0.0001798],[34.31,1.753e-05,1.22e-05,6.778e-06],[0.03712,6.704e-05,4.665e-05,2.589e-05],[-0.01089,4.774e-05,3.322e-05,1.843e-05],[-0.02366,2.512e-05,1.748e-05,9.699e-06],[-0.01866,1.159e-05,8.065e-06,4.476e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.967e+01 -4.654e-04 -3.239e-04 -1.798e-04 / CHEB/ 3.431e+01 1.753e-05 1.220e-05 6.778e-06 / CHEB/ 3.712e-02 6.704e-05 4.665e-05 2.589e-05 / CHEB/ -1.089e-02 4.774e-05 3.322e-05 1.843e-05 / CHEB/ -2.366e-02 2.512e-05 1.748e-05 9.699e-06 / CHEB/ -1.866e-02 1.159e-05 8.065e-06 4.476e-06 / DUPLICATE
528. CH2CO(27) + CH2CO(27) ⇔ CH2CO(27) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.5-14.2-6.4-2.6
log10(k(10 bar)/[mole,m,s]) -37.5-14.2-6.4-2.6
Chebyshev(coeffs=[[-28.37,-0.01577,-0.01088,-0.005948],[34.13,0.01143,0.007844,0.004254],[-0.007418,0.0007902,0.0005643,0.0003263],[-0.006169,0.0002991,0.0002083,0.0001158],[-0.01082,8.307e-05,5.823e-05,3.27e-05],[-0.00897,1.995e-05,1.407e-05,7.976e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.837e+01 -1.577e-02 -1.088e-02 -5.948e-03 / CHEB/ 3.413e+01 1.143e-02 7.844e-03 4.254e-03 / CHEB/ -7.418e-03 7.902e-04 5.643e-04 3.263e-04 / CHEB/ -6.169e-03 2.991e-04 2.083e-04 1.158e-04 / CHEB/ -1.082e-02 8.307e-05 5.823e-05 3.270e-05 / CHEB/ -8.970e-03 1.995e-05 1.407e-05 7.976e-06 / DUPLICATE
529. CH2CO(27) + CH2CO(27) ⇔ CH2CO(27) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.0-14.7-7.0-3.2
log10(k(10 bar)/[mole,m,s]) -38.0-14.8-7.0-3.2
Chebyshev(coeffs=[[-28.91,-0.01297,-0.008961,-0.004917],[34.04,0.006882,0.004739,0.002584],[-0.03386,0.00219,0.001514,0.0008315],[-0.01857,0.0003194,0.0002244,0.0001265],[-0.01352,3.289e-05,2.396e-05,1.428e-05],[-0.005221,-1.34e-06,-6.939e-07,-1.667e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.891e+01 -1.297e-02 -8.961e-03 -4.917e-03 / CHEB/ 3.404e+01 6.882e-03 4.739e-03 2.584e-03 / CHEB/ -3.386e-02 2.190e-03 1.514e-03 8.315e-04 / CHEB/ -1.857e-02 3.194e-04 2.244e-04 1.265e-04 / CHEB/ -1.352e-02 3.289e-05 2.396e-05 1.428e-05 / CHEB/ -5.221e-03 -1.340e-06 -6.939e-07 -1.667e-07 / DUPLICATE
530. CH3(18) + CH2CO(27) ⇔ CH3(18) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.0-6.1-1.8+0.5
log10(k(10 bar)/[mole,m,s]) -18.0-6.1-1.8+0.5
Chebyshev(coeffs=[[-10.18,-0.001006,-0.0006998,-0.0003882],[17.56,0.0007359,0.0005117,0.0002836],[0.3335,-0.0003015,-0.0002096,-0.0001162],[0.1688,-0.0001041,-7.243e-05,-4.021e-05],[0.05719,2.976e-05,2.069e-05,1.146e-05],[0.02674,8.566e-06,5.972e-06,3.325e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified CH3(18)+CH2CO(27)(+M)=CH3(18)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.018e+01 -1.006e-03 -6.998e-04 -3.882e-04 / CHEB/ 1.756e+01 7.359e-04 5.117e-04 2.836e-04 / CHEB/ 3.335e-01 -3.015e-04 -2.096e-04 -1.162e-04 / CHEB/ 1.688e-01 -1.041e-04 -7.243e-05 -4.021e-05 / CHEB/ 5.719e-02 2.976e-05 2.069e-05 1.146e-05 / CHEB/ 2.674e-02 8.566e-06 5.972e-06 3.325e-06 / DUPLICATE
531. O(7) + C2H2(22) ⇔ C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.9+4.0+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +4.8+5.0+4.9+4.7
Chebyshev(coeffs=[[9.668,1.775,-0.14,-0.06301],[0.2048,0.1366,0.08182,0.03387],[-0.1381,0.02874,0.01941,0.01016],[-0.07758,0.006076,0.003913,0.00191],[-0.03645,0.005653,0.003383,0.001403],[-0.01513,0.0003608,0.0002917,0.0001964]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -72.86
S298 (cal/mol*K) = -21.99
G298 (kcal/mol) = -66.31
! Library reaction: Unclassified O(7)+C2H2(22)(+M)=C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.668e+00 1.775e+00 -1.400e-01 -6.301e-02 / CHEB/ 2.048e-01 1.366e-01 8.182e-02 3.387e-02 / CHEB/ -1.381e-01 2.874e-02 1.941e-02 1.016e-02 / CHEB/ -7.758e-02 6.076e-03 3.913e-03 1.910e-03 / CHEB/ -3.645e-02 5.653e-03 3.383e-03 1.403e-03 / CHEB/ -1.513e-02 3.608e-04 2.917e-04 1.964e-04 /
532. C2H2O(128) ⇔ CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.6+9.5+9.4+9.3
log10(k(10 bar)/[mole,m,s]) +10.0+9.9+9.9+9.8
Chebyshev(coeffs=[[9.196,1.117,-0.3376,-0.01712],[-0.207,0.2107,0.01349,-0.03056],[-0.06889,0.0596,0.007231,-0.004585],[-0.03734,0.03143,0.00172,-0.0009131],[-0.02299,0.01952,0.0002479,-9.517e-05],[-0.0142,0.01234,-5.145e-05,8.64e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -52.86
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -51.54
! Library reaction: Unclassified C2H2O(128)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.196e+00 1.117e+00 -3.376e-01 -1.712e-02 / CHEB/ -2.070e-01 2.107e-01 1.349e-02 -3.056e-02 / CHEB/ -6.889e-02 5.960e-02 7.231e-03 -4.585e-03 / CHEB/ -3.734e-02 3.143e-02 1.720e-03 -9.131e-04 / CHEB/ -2.299e-02 1.952e-02 2.479e-04 -9.517e-05 / CHEB/ -1.420e-02 1.234e-02 -5.145e-05 8.640e-05 /
533. C2H2O(128) ⇔ C2H2O(171) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.2+6.7+7.5+8.0
log10(k(10 bar)/[mole,m,s]) +5.5+7.1+8.1+8.6
Chebyshev(coeffs=[[5.402,1.07,-0.3941,-0.04084],[1.96,0.388,0.07114,-0.002207],[0.493,0.1043,-0.004341,-0.004808],[0.1385,0.07817,0.001113,0.0003039],[-0.01994,0.0558,0.005223,0.00271],[-0.05467,0.03199,0.004026,0.002019]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -2.26
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -1.73
! Library reaction: Unclassified C2H2O(128)(+M)=C2H2O(171)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.402e+00 1.070e+00 -3.941e-01 -4.084e-02 / CHEB/ 1.960e+00 3.880e-01 7.114e-02 -2.207e-03 / CHEB/ 4.930e-01 1.043e-01 -4.341e-03 -4.808e-03 / CHEB/ 1.385e-01 7.817e-02 1.113e-03 3.039e-04 / CHEB/ -1.994e-02 5.580e-02 5.223e-03 2.710e-03 / CHEB/ -5.467e-02 3.199e-02 4.026e-03 2.019e-03 /
534. C2H2O(603) ⇔ C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.4+8.5+8.6+8.6
log10(k(10 bar)/[mole,m,s]) +8.7+9.0+9.3+9.4
Chebyshev(coeffs=[[8.058,1.312,-0.3691,-0.01427],[0.1105,0.5475,-0.01648,-0.01315],[0.03014,0.2773,0.0001391,0.003875],[0.002595,0.1475,0.01491,0.003924],[-0.004465,0.06972,0.0175,0.003494],[-0.006401,0.02896,0.01287,0.003215]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -23.84
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -25.04
! Library reaction: Unclassified C2H2O(603)(+M)=C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.058e+00 1.312e+00 -3.691e-01 -1.427e-02 / CHEB/ 1.105e-01 5.475e-01 -1.648e-02 -1.315e-02 / CHEB/ 3.014e-02 2.773e-01 1.391e-04 3.875e-03 / CHEB/ 2.595e-03 1.475e-01 1.491e-02 3.924e-03 / CHEB/ -4.465e-03 6.972e-02 1.750e-02 3.494e-03 / CHEB/ -6.401e-03 2.896e-02 1.287e-02 3.215e-03 /
535. H(6) + CH2CO(27) ⇔ H(6) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.3-3.4+0.7+2.8
log10(k(10 bar)/[mole,m,s]) -15.3-3.4+0.7+2.8
Chebyshev(coeffs=[[-7.613,-0.000531,-0.0003695,-0.000205],[17.48,0.0004656,0.0003239,0.0001797],[0.1768,-7.101e-05,-4.937e-05,-2.737e-05],[0.08578,-4.288e-05,-2.984e-05,-1.657e-05],[0.03387,-1.355e-05,-9.43e-06,-5.237e-06],[0.01264,-1.059e-06,-7.377e-07,-4.099e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified H(6)+CH2CO(27)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.613e+00 -5.310e-04 -3.695e-04 -2.050e-04 / CHEB/ 1.748e+01 4.656e-04 3.239e-04 1.797e-04 / CHEB/ 1.768e-01 -7.101e-05 -4.937e-05 -2.737e-05 / CHEB/ 8.578e-02 -4.288e-05 -2.984e-05 -1.657e-05 / CHEB/ 3.387e-02 -1.355e-05 -9.430e-06 -5.237e-06 / CHEB/ 1.264e-02 -1.059e-06 -7.377e-07 -4.099e-07 / DUPLICATE
536. CH3CO(33) ⇔ H(6) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.8-10.1-3.0+0.7
log10(k(10 bar)/[mole,m,s]) -29.7-9.1-2.0+1.7
Chebyshev(coeffs=[[-27.94,1.999,-0.0003798,-0.0002108],[30.56,0.0004496,0.0003128,0.0001735],[0.1064,-8.038e-05,-5.59e-05,-3.099e-05],[0.1044,-4.937e-05,-3.436e-05,-1.907e-05],[0.06051,-1.785e-05,-1.243e-05,-6.899e-06],[0.02149,-3.495e-06,-2.432e-06,-1.35e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 95.81
S298 (cal/mol*K) = 28.02
G298 (kcal/mol) = 87.46
! Library reaction: Unclassified CH3CO(33)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.794e+01 1.999e+00 -3.798e-04 -2.108e-04 / CHEB/ 3.056e+01 4.496e-04 3.128e-04 1.735e-04 / CHEB/ 1.064e-01 -8.038e-05 -5.590e-05 -3.099e-05 / CHEB/ 1.044e-01 -4.937e-05 -3.436e-05 -1.907e-05 / CHEB/ 6.051e-02 -1.785e-05 -1.243e-05 -6.899e-06 / CHEB/ 2.149e-02 -3.495e-06 -2.432e-06 -1.350e-06 /
537. HCO(16) + C2H2O(128) ⇔ CO(14) + CH3CO(33) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.2
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=-0, Ea=(1.174,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.13
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -78.04
! Library reaction: Unclassified HCO(16)+C2H2O(128)=CO(14)+CH3CO(33) 2.000000e+12 -0.000 1.174
538. OH(8) + C2H2(22) ⇔ H(6) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -10.6-3.2-0.7+0.5
log10(k(10 bar)/[mole,m,s]) -10.6-3.2-0.7+0.5
Chebyshev(coeffs=[[-3.589,-0.08554,-0.05577,-0.02759],[10.83,0.08385,0.05341,0.02524],[0.04195,-0.001281,0.0002304,0.001114],[-0.005803,-0.005479,-0.003615,-0.001822],[-0.01318,-0.002444,-0.001718,-0.0009678],[-0.008709,-0.0004021,-0.000308,-0.0001965]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 29.95
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = 29.96
! Library reaction: Unclassified OH(8)+C2H2(22)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.589e+00 -8.554e-02 -5.577e-02 -2.759e-02 / CHEB/ 1.083e+01 8.385e-02 5.341e-02 2.524e-02 / CHEB/ 4.195e-02 -1.281e-03 2.304e-04 1.114e-03 / CHEB/ -5.803e-03 -5.479e-03 -3.615e-03 -1.822e-03 / CHEB/ -1.318e-02 -2.444e-03 -1.718e-03 -9.678e-04 / CHEB/ -8.709e-03 -4.021e-04 -3.080e-04 -1.965e-04 /
539. H(6) + CH2CO(27) ⇔ H(6) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.1-3.8+0.3+2.5
log10(k(10 bar)/[mole,m,s]) -16.1-3.8+0.3+2.5
Chebyshev(coeffs=[[-8.375,-0.0002657,-0.0001849,-0.0001026],[17.98,0.0001642,0.0001142,6.341e-05],[0.0784,1.153e-06,8.077e-07,4.531e-07],[0.03344,-1.685e-05,-1.172e-05,-6.506e-06],[0.01278,-5.228e-06,-3.638e-06,-2.019e-06],[0.005674,2.777e-06,1.933e-06,1.073e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54
! Library reaction: Unclassified H(6)+CH2CO(27)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.375e+00 -2.657e-04 -1.849e-04 -1.026e-04 / CHEB/ 1.798e+01 1.642e-04 1.142e-04 6.341e-05 / CHEB/ 7.840e-02 1.153e-06 8.077e-07 4.531e-07 / CHEB/ 3.344e-02 -1.685e-05 -1.172e-05 -6.506e-06 / CHEB/ 1.278e-02 -5.228e-06 -3.638e-06 -2.019e-06 / CHEB/ 5.674e-03 2.777e-06 1.933e-06 1.073e-06 / DUPLICATE
540. C2H3O(346) ⇔ H(6) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.7-5.1-0.2+2.3
log10(k(10 bar)/[mole,m,s]) -18.7-4.1+0.8+3.3
Chebyshev(coeffs=[[-17.8,2,-0.000214,-0.0001188],[21.54,0.000109,7.584e-05,4.21e-05],[0.01448,-3.13e-05,-2.177e-05,-1.207e-05],[0.04266,-3.649e-05,-2.538e-05,-1.408e-05],[0.02289,-1.666e-05,-1.159e-05,-6.431e-06],[0.0004016,-2.927e-06,-2.034e-06,-1.126e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 65.51
S298 (cal/mol*K) = 27.82
G298 (kcal/mol) = 57.22
! Library reaction: Unclassified C2H3O(346)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.780e+01 2.000e+00 -2.140e-04 -1.188e-04 / CHEB/ 2.154e+01 1.090e-04 7.584e-05 4.210e-05 / CHEB/ 1.448e-02 -3.130e-05 -2.177e-05 -1.207e-05 / CHEB/ 4.266e-02 -3.649e-05 -2.538e-05 -1.408e-05 / CHEB/ 2.289e-02 -1.666e-05 -1.159e-05 -6.431e-06 / CHEB/ 4.016e-04 -2.927e-06 -2.034e-06 -1.126e-06 /
548. CH3(18) + CH2OH(32) ⇔ CH2O(19) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.90
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -72.53
! Library reaction: Unclassified CH3(18)+CH2OH(32)=CH2O(19)+CH4(1) 2.400000e+13 0.000 0.000
549. OH(8) + CH2CO(27) ⇔ CO(14) + CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.2+6.2+6.1
Arrhenius(A=(1.01e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.013,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -27.63
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -28.07
! Library reaction: Unclassified OH(8)+CH2CO(27)=CO(14)+CH2OH(32) 1.010000e+12 0.000 -1.013
550. CH2(T)(17) + CH2OH(32) ⇔ CH2O(19) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.53
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -78.64
! Library reaction: Unclassified CH2(T)(17)+CH2OH(32)=CH2O(19)+CH3(18) 1.210000e+12 0.000 0.000
551. HCO(16) + CH2OH(32) ⇔ CH2O(19) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.23
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -56.03
! Library reaction: Unclassified HCO(16)+CH2OH(32)=CH2O(19)+CH2O(19) 1.810000e+14 0.000 0.000
553. CH3O(26) ⇔ CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.4+4.4+5.5+5.9
log10(k(10 bar)/[mole,m,s]) +0.3+5.4+6.7+7.1
Chebyshev(coeffs=[[-0.3447,1.813,-0.2103,-0.025],[7.059,0.6693,0.0965,0.02115],[-0.4858,0.1805,0.01697,0.01212],[-0.2146,0.0481,0.002889,-0.001304],[-0.06945,0.009665,0.002813,-0.001797],[-0.01367,-0.0003244,0.002271,-0.0003055]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79
! Library reaction: Unclassified CH3O(26)(+M)=CH2OH(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.447e-01 1.813e+00 -2.103e-01 -2.500e-02 / CHEB/ 7.059e+00 6.693e-01 9.650e-02 2.115e-02 / CHEB/ -4.858e-01 1.805e-01 1.697e-02 1.212e-02 / CHEB/ -2.146e-01 4.810e-02 2.889e-03 -1.304e-03 / CHEB/ -6.945e-02 9.665e-03 2.813e-03 -1.797e-03 / CHEB/ -1.367e-02 -3.244e-04 2.271e-03 -3.055e-04 /
554. O(7) + CH3(18) ⇔ CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+1.9+1.7+1.6
log10(k(10 bar)/[mole,m,s]) +3.1+2.9+2.7+2.6
Chebyshev(coeffs=[[8,1.994,-0.004451,-0.002457],[-0.2728,0.005482,0.003797,0.002091],[-0.1209,0.0004977,0.0003485,0.0001953],[-0.02785,-0.0001718,-0.0001185,-6.475e-05],[0.003243,-0.0001381,-9.6e-05,-5.316e-05],[0.01106,-7.177e-05,-4.997e-05,-2.776e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -98.69
S298 (cal/mol*K) = -26.50
G298 (kcal/mol) = -90.79
! Library reaction: Unclassified O(7)+CH3(18)(+M)=CH2OH(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.000e+00 1.994e+00 -4.451e-03 -2.457e-03 / CHEB/ -2.728e-01 5.482e-03 3.797e-03 2.091e-03 / CHEB/ -1.209e-01 4.977e-04 3.485e-04 1.953e-04 / CHEB/ -2.785e-02 -1.718e-04 -1.185e-04 -6.475e-05 / CHEB/ 3.243e-03 -1.381e-04 -9.600e-05 -5.316e-05 / CHEB/ 1.106e-02 -7.177e-05 -4.997e-05 -2.776e-05 /
555. CH2OH(32) + C2H3(28) ⇔ CH2O(19) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.36
S298 (cal/mol*K) = -9.50
G298 (kcal/mol) = -77.53
! Library reaction: Unclassified CH2OH(32)+C2H3(28)=CH2O(19)+C2H4(29) 3.010000e+13 0.000 0.000
556. CH2OH(32) + C2H5(31) ⇔ CH2O(19) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.68
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -67.89
! Library reaction: Unclassified CH2OH(32)+C2H5(31)=CH2O(19)+C2H6(30) 2.410000e+12 0.000 0.000
557. HO2(12) + CH2OH(32) ⇔ H2O2(13) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -57.44
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -56.02
! Library reaction: Unclassified HO2(12)+CH2OH(32)=H2O2(13)+CH2O(19) 1.210000e+13 0.000 0.000
558. OH(8) + C2H4(29) ⇔ CH2(T)(17) + CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.6-7.4-2.4-0.0
log10(k(10 bar)/[mole,m,s]) -22.6-7.4-2.4-0.0
Chebyshev(coeffs=[[-14.64,-0.01203,-0.008318,-0.004567],[22.21,0.004562,0.003151,0.001728],[-0.07337,0.001867,0.001292,0.0007104],[-0.05137,0.003132,0.002155,0.001174],[-0.029,0.001566,0.001078,0.0005876],[-0.01463,-0.0001504,-0.0001017,-5.367e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 68.08
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = 65.52
! Library reaction: Unclassified OH(8)+C2H4(29)(+M)=CH2(T)(17)+CH2OH(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.464e+01 -1.203e-02 -8.318e-03 -4.567e-03 / CHEB/ 2.221e+01 4.562e-03 3.151e-03 1.728e-03 / CHEB/ -7.337e-02 1.867e-03 1.292e-03 7.104e-04 / CHEB/ -5.137e-02 3.132e-03 2.155e-03 1.174e-03 / CHEB/ -2.900e-02 1.566e-03 1.078e-03 5.876e-04 / CHEB/ -1.463e-02 -1.504e-04 -1.017e-04 -5.367e-05 /
559. CH2OH(32) + C2H(21) ⇔ CH2O(19) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.25
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -100.56
! Library reaction: Unclassified CH2OH(32)+C2H(21)=CH2O(19)+C2H2(22) 3.610000e+13 0.000 0.000
560. CH2OH(32) + HCCO(20) ⇔ CH2O(19) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0.199,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.25
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -74.80
! Library reaction: Unclassified CH2OH(32)+HCCO(20)=CH2O(19)+CH2CO(27) 3.010000e+13 0.000 0.199
561. CH2O(19) + CH2CO(27) ⇔ CH2OH(32) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.4-9.6-4.4-1.9
log10(k(10 bar)/[mole,m,s]) -27.1-9.9-4.5-2.0
Chebyshev(coeffs=[[-18.54,-0.9068,-0.208,0.01789],[24.5,0.6787,0.08163,-0.0416],[-0.2185,0.1337,0.05969,0.001101],[-0.1684,-0.02275,0.01461,0.007921],[-0.06768,-0.02044,-0.003454,0.00256],[-0.0007071,0.002316,-0.00418,-0.001017]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 76.25
S298 (cal/mol*K) = 4.87
G298 (kcal/mol) = 74.80
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH2OH(32)+HCCO(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.854e+01 -9.068e-01 -2.080e-01 1.789e-02 / CHEB/ 2.450e+01 6.787e-01 8.163e-02 -4.160e-02 / CHEB/ -2.185e-01 1.337e-01 5.969e-02 1.101e-03 / CHEB/ -1.684e-01 -2.275e-02 1.461e-02 7.921e-03 / CHEB/ -6.768e-02 -2.044e-02 -3.454e-03 2.560e-03 / CHEB/ -7.071e-04 2.316e-03 -4.180e-03 -1.017e-03 /
562. CHO2(121) + CH2OH(32) ⇔ CH2O(19) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.2+7.6+7.8
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -82.29
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -80.21
! Library reaction: Unclassified CHO2(121)+CH2OH(32)=CH2O(19)+CH2O2(77) 3.066080e+07 1.910 0.000
563. CHO2(125) + CH2OH(32) ⇔ CH2O(19) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.16
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -67.14
! Library reaction: Unclassified CHO2(125)+CH2OH(32)=CH2O(19)+CH2O2(77) 4.820000e+12 -0.000 0.000
564. H(6) + CH2O2(77) ⇔ O(7) + CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.6-11.8-4.9-1.5
log10(k(10 bar)/[mole,m,s]) -32.6-11.8-4.9-1.5
Chebyshev(coeffs=[[-23.8,-1.094e-05,-7.615e-06,-4.228e-06],[30.41,-9.046e-06,-6.297e-06,-3.496e-06],[0.01457,-1.243e-06,-8.651e-07,-4.803e-07],[-0.01234,3.004e-06,2.091e-06,1.161e-06],[-0.005366,2.965e-06,2.064e-06,1.146e-06],[-0.0009933,1.288e-06,8.963e-07,4.976e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 93.87
S298 (cal/mol*K) = 9.96
G298 (kcal/mol) = 90.90
! Library reaction: Unclassified H(6)+CH2O2(77)(+M)=O(7)+CH2OH(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.380e+01 -1.094e-05 -7.615e-06 -4.228e-06 / CHEB/ 3.041e+01 -9.046e-06 -6.297e-06 -3.496e-06 / CHEB/ 1.457e-02 -1.243e-06 -8.651e-07 -4.803e-07 / CHEB/ -1.234e-02 3.004e-06 2.091e-06 1.161e-06 / CHEB/ -5.366e-03 2.965e-06 2.064e-06 1.146e-06 / CHEB/ -9.933e-04 1.288e-06 8.963e-07 4.976e-07 /
565. OH(8) + CH2(T)(17) ⇔ CH3O(26) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.9+1.8+1.8+1.9
log10(k(10 bar)/[mole,m,s]) +2.9+2.8+2.8+2.9
Chebyshev(coeffs=[[7.82,1.995,-0.003407,-0.001884],[0.06349,0.003956,0.002744,0.001514],[-0.008146,0.0004026,0.0002812,0.0001569],[0.03147,-0.0001082,-7.469e-05,-4.092e-05],[0.03751,-0.0001014,-7.048e-05,-3.903e-05],[0.02831,-5.927e-05,-4.125e-05,-2.289e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -97.40
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = -87.09
! Library reaction: Unclassified OH(8)+CH2(T)(17)(+M)=CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.820e+00 1.995e+00 -3.407e-03 -1.884e-03 / CHEB/ 6.349e-02 3.956e-03 2.744e-03 1.514e-03 / CHEB/ -8.146e-03 4.026e-04 2.812e-04 1.569e-04 / CHEB/ 3.147e-02 -1.082e-04 -7.469e-05 -4.092e-05 / CHEB/ 3.751e-02 -1.014e-04 -7.048e-05 -3.903e-05 / CHEB/ 2.831e-02 -5.927e-05 -4.125e-05 -2.289e-05 /
566. OH(8) + CH2(T)(17) ⇔ O(7) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.9+2.6+3.2+3.7
log10(k(10 bar)/[mole,m,s]) +1.9+2.6+3.2+3.7
Chebyshev(coeffs=[[8.316,-0.004496,-0.003122,-0.001726],[1.032,0.004042,0.002804,0.001548],[0.4115,0.0003142,0.0002199,0.0001232],[0.1577,-0.0001585,-0.0001098,-6.039e-05],[0.05479,-0.000107,-7.443e-05,-4.128e-05],[0.01671,-4.744e-05,-3.304e-05,-1.837e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -6.08
! Library reaction: Unclassified OH(8)+CH2(T)(17)(+M)=O(7)+CH3(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.316e+00 -4.496e-03 -3.122e-03 -1.726e-03 / CHEB/ 1.032e+00 4.042e-03 2.804e-03 1.548e-03 / CHEB/ 4.115e-01 3.142e-04 2.199e-04 1.232e-04 / CHEB/ 1.577e-01 -1.585e-04 -1.098e-04 -6.039e-05 / CHEB/ 5.479e-02 -1.070e-04 -7.443e-05 -4.128e-05 / CHEB/ 1.671e-02 -4.744e-05 -3.304e-05 -1.837e-05 /
567. OH(8) + CH2(T)(17) ⇔ CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.7+3.6+3.5+3.4
log10(k(10 bar)/[mole,m,s]) +4.7+4.6+4.5+4.4
Chebyshev(coeffs=[[9.604,1.995,-0.003176,-0.001756],[-0.1068,0.003679,0.00255,0.001407],[-0.08304,0.0003811,0.0002662,0.0001486],[-0.02242,-9.339e-05,-6.442e-05,-3.523e-05],[0.003974,-9.023e-05,-6.27e-05,-3.471e-05],[0.01162,-5.434e-05,-3.781e-05,-2.098e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -106.49
S298 (cal/mol*K) = -32.24
G298 (kcal/mol) = -96.88
! Library reaction: Unclassified OH(8)+CH2(T)(17)(+M)=CH2OH(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.604e+00 1.995e+00 -3.176e-03 -1.756e-03 / CHEB/ -1.068e-01 3.679e-03 2.550e-03 1.407e-03 / CHEB/ -8.304e-02 3.811e-04 2.662e-04 1.486e-04 / CHEB/ -2.242e-02 -9.339e-05 -6.442e-05 -3.523e-05 / CHEB/ 3.974e-03 -9.023e-05 -6.270e-05 -3.471e-05 / CHEB/ 1.162e-02 -5.434e-05 -3.781e-05 -2.098e-05 /
568. CH2O(19) + CH2O2(77) ⇔ CHO2(121) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.5-12.2-5.4-2.1
log10(k(10 bar)/[mole,m,s]) -33.0-12.4-5.6-2.2
Chebyshev(coeffs=[[-24,-0.6439,-0.2618,-0.03241],[29.79,0.4422,0.123,-0.02855],[0.06379,0.06016,0.04546,0.01506],[-0.0405,-0.01858,0.002872,0.01034],[-0.02322,-0.00491,-0.00213,0.001376],[-0.001977,0.01166,0.003125,-0.001055]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 91.37
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = 90.00
! Library reaction: Unclassified CH2O(19)+CH2O2(77)(+M)=CHO2(121)+CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.400e+01 -6.439e-01 -2.618e-01 -3.241e-02 / CHEB/ 2.979e+01 4.422e-01 1.230e-01 -2.855e-02 / CHEB/ 6.379e-02 6.016e-02 4.546e-02 1.506e-02 / CHEB/ -4.050e-02 -1.858e-02 2.872e-03 1.034e-02 / CHEB/ -2.322e-02 -4.910e-03 -2.130e-03 1.376e-03 / CHEB/ -1.977e-03 1.166e-02 3.125e-03 -1.055e-03 /
569. CH2O(19) + CH2O2(77) ⇔ HCO(16) + CH3O2(36) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -49.2-21.0-11.6-6.9
log10(k(10 bar)/[mole,m,s]) -49.3-21.0-11.6-7.0
Chebyshev(coeffs=[[-39.6,-0.1653,-0.1016,-0.04464],[41.53,0.1422,0.08194,0.03078],[-0.05955,-0.009926,-0.002759,0.001935],[-0.0356,-0.01466,-0.009069,-0.003978],[-0.006667,-0.0007341,-0.0009482,-0.0008991],[0.00391,0.004737,0.002905,0.001257]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 129.52
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = 128.36
! Library reaction: Unclassified CH2O(19)+CH2O2(77)(+M)=HCO(16)+CH3O2(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.960e+01 -1.653e-01 -1.016e-01 -4.464e-02 / CHEB/ 4.153e+01 1.422e-01 8.194e-02 3.078e-02 / CHEB/ -5.955e-02 -9.926e-03 -2.759e-03 1.935e-03 / CHEB/ -3.560e-02 -1.466e-02 -9.069e-03 -3.978e-03 / CHEB/ -6.667e-03 -7.341e-04 -9.482e-04 -8.991e-04 / CHEB/ 3.910e-03 4.737e-03 2.905e-03 1.257e-03 /
570. CH2(T)(17) + CH2(T)(17) ⇔ H2(9) + H2CC(23) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.6+7.5+7.9
Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11.944,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.58
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -85.84
! Library reaction: Unclassified CH2(T)(17)+CH2(T)(17)=H2(9)+H2CC(23) 1.600000e+15 0.000 11.944
577. CH3(18) + C2H(21) ⇔ CH2(S)(24) + H2CC(23) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.7-1.8+0.6+1.8
log10(k(10 bar)/[mole,m,s]) -8.7-1.8+0.6+1.8
Chebyshev(coeffs=[[-1.732,-0.03152,-0.02162,-0.01172],[10.14,0.005895,0.004019,0.002155],[0.06073,-0.01045,-0.007058,-0.003726],[0.03892,-0.006945,-0.004718,-0.002514],[0.01036,-0.002685,-0.00181,-0.0009513],[1.033e-05,-0.0001988,-0.0001136,-4.055e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 30.25
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = 30.04
! Library reaction: Unclassified CH3(18)+C2H(21)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.732e+00 -3.152e-02 -2.162e-02 -1.172e-02 / CHEB/ 1.014e+01 5.895e-03 4.019e-03 2.155e-03 / CHEB/ 6.073e-02 -1.045e-02 -7.058e-03 -3.726e-03 / CHEB/ 3.892e-02 -6.945e-03 -4.718e-03 -2.514e-03 / CHEB/ 1.036e-02 -2.685e-03 -1.810e-03 -9.513e-04 / CHEB/ 1.033e-05 -1.988e-04 -1.136e-04 -4.055e-05 /
578. CH2(S)(24) + C2H2(22) ⇔ CH2(S)(24) + H2CC(23) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.3-4.7-1.4+0.3
log10(k(10 bar)/[mole,m,s]) -14.3-4.7-1.4+0.3
Chebyshev(coeffs=[[-7.055,-0.03162,-0.02169,-0.01175],[14.26,0.005924,0.004038,0.002164],[0.006219,-0.01036,-0.006997,-0.003693],[0.02735,-0.006895,-0.004683,-0.002495],[0.0106,-0.002667,-0.001798,-0.0009449],[0.001892,-0.0001897,-0.0001076,-3.765e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 43.99
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 42.56
! Library reaction: Unclassified CH2(S)(24)+C2H2(22)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.055e+00 -3.162e-02 -2.169e-02 -1.175e-02 / CHEB/ 1.426e+01 5.924e-03 4.038e-03 2.164e-03 / CHEB/ 6.219e-03 -1.036e-02 -6.997e-03 -3.693e-03 / CHEB/ 2.735e-02 -6.895e-03 -4.683e-03 -2.495e-03 / CHEB/ 1.060e-02 -2.667e-03 -1.798e-03 -9.449e-04 / CHEB/ 1.892e-03 -1.897e-04 -1.076e-04 -3.765e-05 /
579. C#CC(199) ⇔ CH2(S)(24) + H2CC(23) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -54.5-21.2-10.6-5.5
log10(k(10 bar)/[mole,m,s]) -53.5-20.2-9.6-4.5
Chebyshev(coeffs=[[-50.51,1.967,-0.02274,-0.01231],[48.84,0.004563,0.003116,0.001675],[-0.5793,-0.01077,-0.007265,-0.003823],[-0.2323,-0.007118,-0.004821,-0.002556],[-0.08437,-0.002853,-0.001916,-0.0009997],[-0.02433,-0.0003033,-0.0001805,-7.254e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 156.79
S298 (cal/mol*K) = 39.03
G298 (kcal/mol) = 145.16
! Library reaction: Unclassified C#CC(199)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.051e+01 1.967e+00 -2.274e-02 -1.231e-02 / CHEB/ 4.884e+01 4.563e-03 3.116e-03 1.675e-03 / CHEB/ -5.793e-01 -1.077e-02 -7.265e-03 -3.823e-03 / CHEB/ -2.323e-01 -7.118e-03 -4.821e-03 -2.556e-03 / CHEB/ -8.437e-02 -2.853e-03 -1.916e-03 -9.997e-04 / CHEB/ -2.433e-02 -3.033e-04 -1.805e-04 -7.254e-05 /
580. C3H4(637) ⇔ CH2(S)(24) + H2CC(23) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.9-11.8-3.6+0.4
log10(k(10 bar)/[mole,m,s]) -34.9-10.8-2.7+1.4
Chebyshev(coeffs=[[-32.61,1.979,-0.01421,-0.00765],[35.28,-0.005009,-0.003495,-0.001948],[0.0798,-0.0118,-0.008001,-0.00425],[0.03961,-0.006553,-0.004447,-0.002364],[-0.02721,-0.002297,-0.001539,-0.0008003],[-0.04326,-1.128e-05,1.775e-05,3.305e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 110.53
S298 (cal/mol*K) = 34.96
G298 (kcal/mol) = 100.11
! Library reaction: Unclassified C3H4(637)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.261e+01 1.979e+00 -1.421e-02 -7.650e-03 / CHEB/ 3.528e+01 -5.009e-03 -3.495e-03 -1.948e-03 / CHEB/ 7.980e-02 -1.180e-02 -8.001e-03 -4.250e-03 / CHEB/ 3.961e-02 -6.553e-03 -4.447e-03 -2.364e-03 / CHEB/ -2.721e-02 -2.297e-03 -1.539e-03 -8.003e-04 / CHEB/ -4.326e-02 -1.128e-05 1.775e-05 3.305e-05 /
581. H(6) + C3H4(718) ⇔ CH2(T)(17) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -18.7-4.1+0.7+3.0
log10(k(10 bar)/[mole,m,s]) -18.7-4.1+0.7+3.0
Chebyshev(coeffs=[[-10.87,-0.0582,-0.03862,-0.01974],[21.48,0.06479,0.04247,0.02122],[-0.1164,-0.002711,-0.001161,3.531e-06],[-0.05622,-0.003922,-0.002667,-0.001421],[-0.0224,-0.00117,-0.0008455,-0.0004973],[-0.008918,9.042e-05,3.727e-05,-2.684e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 67.27
S298 (cal/mol*K) = 15.72
G298 (kcal/mol) = 62.58
! Library reaction: Unclassified H(6)+C3H4(718)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.087e+01 -5.820e-02 -3.862e-02 -1.974e-02 / CHEB/ 2.148e+01 6.479e-02 4.247e-02 2.122e-02 / CHEB/ -1.164e-01 -2.711e-03 -1.161e-03 3.531e-06 / CHEB/ -5.622e-02 -3.922e-03 -2.667e-03 -1.421e-03 / CHEB/ -2.240e-02 -1.170e-03 -8.455e-04 -4.973e-04 / CHEB/ -8.918e-03 9.042e-05 3.727e-05 -2.684e-06 /
586. H2O2(13) + C3H3(635) ⇔ HO2(12) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.3+4.3+4.9
Arrhenius(A=(4.29414e+06,'cm^3/(mol*s)'), n=1.632, Ea=(10.108,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = -2.94
G298 (kcal/mol) = -3.63
! Library reaction: Unclassified H2O2(13)+C3H3(635)=HO2(12)+C#CC(199) 4.294140e+06 1.632 10.108
588. CH2OH(32) + C3H3(635) ⇔ CH2O(19) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.94
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -59.65
! Library reaction: Unclassified CH2OH(32)+C3H3(635)=CH2O(19)+C#CC(199) 1.810000e+13 -0.000 0.000
589. CH3O(26) + C3H3(635) ⇔ CH2O(19) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0.183,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -71.02
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -69.43
! Library reaction: Unclassified CH3O(26)+C3H3(635)=CH2O(19)+C#CC(199) 7.230000e+13 0.000 0.183
590. C2H5(31) + C3H3(635) ⇔ C2H4(29) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(1.14226e+14,'cm^3/(mol*s)'), n=-0.413, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.98
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -53.80
! Library reaction: Unclassified C2H5(31)+C3H3(635)=C2H4(29)+C#CC(199) 1.142259e+14 -0.413 0.000
592. C2H3(28) + C3H3(635) ⇔ C2H2(22) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.5+6.5
Arrhenius(A=(1.7146e+13,'cm^3/(mol*s)'), n=-0.225, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.26
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -53.44
! Library reaction: Unclassified C2H3(28)+C3H3(635)=C2H2(22)+C#CC(199) 1.714596e+13 -0.225 0.000
593. CHO2(125) + C3H3(635) ⇔ CO2(15) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -90.63
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -87.44
! Library reaction: Unclassified CHO2(125)+C3H3(635)=CO2(15)+C#CC(199) 1.810000e+13 -0.000 0.000
594. CHO2(121) + C3H3(635) ⇔ CO2(15) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.76
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -100.51
! Library reaction: Unclassified CHO2(121)+C3H3(635)=CO2(15)+C#CC(199) 9.661000e+09 0.617 0.000
595. C2H3O(346) + C3H3(635) ⇔ CH2CO(27) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.37
S298 (cal/mol*K) = -5.66
G298 (kcal/mol) = -77.68
! Library reaction: Unclassified C2H3O(346)+C3H3(635)=CH2CO(27)+C#CC(199) 1.810000e+13 -0.000 0.000
596. CH3CO(33) + C3H3(635) ⇔ CH2CO(27) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.1+6.0
Arrhenius(A=(2.03887e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(2.984,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -47.44
! Library reaction: Unclassified CH3CO(33)+C3H3(635)=CH2CO(27)+C#CC(199) 2.038869e+18 -1.804 2.984
598. CO2(15) + C#CC(199) ⇔ CHO2(125) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.0-11.4-5.5-2.8
log10(k(10 bar)/[mole,m,s]) -31.5-11.6-5.6-2.8
Chebyshev(coeffs=[[-23.02,-0.6346,-0.2356,-0.01642],[28.65,0.5106,0.1558,-0.01399],[-0.51,0.1169,0.06302,0.0161],[-0.3006,-0.01679,0.006964,0.01075],[-0.1217,-0.01159,-0.005606,-1.017e-05],[-0.03142,0.005587,-0.001094,-0.002301]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 90.63
S298 (cal/mol*K) = 10.71
G298 (kcal/mol) = 87.44
! Library reaction: Unclassified CO2(15)+C#CC(199)(+M)=CHO2(125)+C3H3(635)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.302e+01 -6.346e-01 -2.356e-01 -1.642e-02 / CHEB/ 2.865e+01 5.106e-01 1.558e-01 -1.399e-02 / CHEB/ -5.100e-01 1.169e-01 6.302e-02 1.610e-02 / CHEB/ -3.006e-01 -1.679e-02 6.964e-03 1.075e-02 / CHEB/ -1.217e-01 -1.159e-02 -5.606e-03 -1.017e-05 / CHEB/ -3.142e-02 5.587e-03 -1.094e-03 -2.301e-03 /
599. H(6) + C3H3(635) ⇔ C3H4(637) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.7+6.4+6.5+6.2
log10(k(10 bar)/[mole,m,s]) +5.7+6.6+6.9+6.8
Chebyshev(coeffs=[[11.83,0.3814,-0.07369,-0.004029],[0.3202,0.6283,-0.08695,-0.01178],[-0.01714,0.3485,-0.01386,-0.01558],[-0.1187,0.132,0.0178,-0.007397],[-0.1299,0.02755,0.01564,0.0006989],[-0.09565,-0.004018,0.005816,0.002806]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -45.75
S298 (cal/mol*K) = -24.98
G298 (kcal/mol) = -38.31
! Library reaction: Unclassified H(6)+C3H3(635)(+M)=C3H4(637)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.183e+01 3.814e-01 -7.369e-02 -4.029e-03 / CHEB/ 3.202e-01 6.283e-01 -8.695e-02 -1.178e-02 / CHEB/ -1.714e-02 3.485e-01 -1.386e-02 -1.558e-02 / CHEB/ -1.187e-01 1.320e-01 1.780e-02 -7.397e-03 / CHEB/ -1.299e-01 2.755e-02 1.564e-02 6.989e-04 / CHEB/ -9.565e-02 -4.018e-03 5.816e-03 2.806e-03 /
600. CO2(15) + C#CC(199) ⇔ CHO2(121) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.4-14.2-6.5-2.7
log10(k(10 bar)/[mole,m,s]) -37.7-14.3-6.5-2.7
Chebyshev(coeffs=[[-28.45,-0.3467,-0.1777,-0.04927],[34.01,0.3251,0.15,0.02569],[0.08024,0.03482,0.02966,0.01845],[-0.04859,-0.02902,-0.01122,0.001094],[-0.05219,-0.01704,-0.01044,-0.004195],[-0.02574,0.0005048,-0.001157,-0.001801]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 103.76
S298 (cal/mol*K) = 10.89
G298 (kcal/mol) = 100.51
! Library reaction: Unclassified CO2(15)+C#CC(199)(+M)=CHO2(121)+C3H3(635)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.845e+01 -3.467e-01 -1.777e-01 -4.927e-02 / CHEB/ 3.401e+01 3.251e-01 1.500e-01 2.569e-02 / CHEB/ 8.024e-02 3.482e-02 2.966e-02 1.845e-02 / CHEB/ -4.859e-02 -2.902e-02 -1.122e-02 1.094e-03 / CHEB/ -5.219e-02 -1.704e-02 -1.044e-02 -4.195e-03 / CHEB/ -2.574e-02 5.048e-04 -1.157e-03 -1.801e-03 /
602. C2H6(30) + C3H3(635) ⇔ C2H5(31) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+2.2+4.1+5.2
Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(15.9,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.73
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 8.24
! Library reaction: Unclassified C2H6(30)+C3H3(635)=C2H5(31)+C#CC(199) 4.464000e-02 4.340 15.900
603. C2H3(28) + C#CC(199) ⇔ C2H4(29) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.2+6.0+6.6
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(0.6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -17.89
! Library reaction: Unclassified C2H3(28)+C#CC(199)=C2H4(29)+C3H3(635) 2.076000e-02 4.340 0.600
607. CH2OH(32) + C3H3(635) ⇔ CH2O(19) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.3
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(1.273,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -61.15
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -58.96
! Library reaction: Unclassified CH2OH(32)+C3H3(635)=CH2O(19)+C3H4(718) 3.010000e+13 0.000 1.273
608. CH3O(26) + C3H3(635) ⇔ CH2O(19) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0.214,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.24
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -68.75
! Library reaction: Unclassified CH3O(26)+C3H3(635)=CH2O(19)+C3H4(718) 7.230000e+13 0.000 0.214
609. C2H5(31) + C3H3(635) ⇔ C2H4(29) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.3+6.2+6.2
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(1.322,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.19
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -53.12
! Library reaction: Unclassified C2H5(31)+C3H3(635)=C2H4(29)+C3H4(718) 4.560000e+14 -0.700 1.322
611. C2H3(28) + C3H3(635) ⇔ C2H2(22) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.5+6.4
Arrhenius(A=(2.76872e+13,'cm^3/(mol*s)'), n=-0.304, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.47
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -52.75
! Library reaction: Unclassified C2H3(28)+C3H3(635)=C2H2(22)+C3H4(718) 2.768720e+13 -0.304 0.000
612. CHO2(125) + C3H3(635) ⇔ CO2(15) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.84
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -86.75
! Library reaction: Unclassified CHO2(125)+C3H3(635)=CO2(15)+C3H4(718) 3.010000e+13 0.000 0.000
613. CHO2(121) + C3H3(635) ⇔ CO2(15) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.97
S298 (cal/mol*K) = -10.54
G298 (kcal/mol) = -99.83
! Library reaction: Unclassified CHO2(121)+C3H3(635)=CO2(15)+C3H4(718) 9.661000e+09 0.617 0.000
615. H2O2(13) + C3H3(635) ⇔ HO2(12) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.3+6.4
Arrhenius(A=(7.88004e+09,'cm^3/(mol*s)'), n=0.754, Ea=(0.014,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -2.94
! Library reaction: Unclassified H2O2(13)+C3H3(635)=HO2(12)+C3H4(718) 7.880040e+09 0.754 0.014
616. CO2(15) + C3H4(718) ⇔ CHO2(125) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.7-10.8-4.3-1.3
log10(k(10 bar)/[mole,m,s]) -31.5-11.1-4.5-1.4
Chebyshev(coeffs=[[-22.42,-0.9215,-0.2623,0.00893],[29.09,0.6063,0.07893,-0.05857],[-0.08501,0.1668,0.07052,-0.0006313],[-0.1103,-0.003472,0.02587,0.01491],[-0.08178,-0.02657,-0.0003541,0.008675],[-0.03962,-0.007364,-0.004595,0.0007514]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 89.84
S298 (cal/mol*K) = 10.36
G298 (kcal/mol) = 86.75
! Library reaction: Unclassified CO2(15)+C3H4(718)(+M)=CHO2(125)+C3H3(635)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.242e+01 -9.215e-01 -2.623e-01 8.930e-03 / CHEB/ 2.909e+01 6.063e-01 7.893e-02 -5.857e-02 / CHEB/ -8.501e-02 1.668e-01 7.052e-02 -6.313e-04 / CHEB/ -1.103e-01 -3.472e-03 2.587e-02 1.491e-02 / CHEB/ -8.178e-02 -2.657e-02 -3.541e-04 8.675e-03 / CHEB/ -3.962e-02 -7.364e-03 -4.595e-03 7.514e-04 /
617. CO2(15) + C3H4(718) ⇔ CHO2(121) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.2-13.0-5.4-1.7
log10(k(10 bar)/[mole,m,s]) -37.1-13.4-5.5-1.8
Chebyshev(coeffs=[[-27.3,-1.026,-0.224,0.02322],[33.8,0.7647,0.05562,-0.06492],[0.08304,0.2296,0.08968,-0.007628],[-0.06342,0.002718,0.04037,0.01712],[-0.06707,-0.04487,-6.922e-05,0.01279],[-0.03554,-0.0283,-0.01229,0.002138]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 102.97
S298 (cal/mol*K) = 10.54
G298 (kcal/mol) = 99.83
! Library reaction: Unclassified CO2(15)+C3H4(718)(+M)=CHO2(121)+C3H3(635)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.730e+01 -1.026e+00 -2.240e-01 2.322e-02 / CHEB/ 3.380e+01 7.647e-01 5.562e-02 -6.492e-02 / CHEB/ 8.304e-02 2.296e-01 8.968e-02 -7.628e-03 / CHEB/ -6.342e-02 2.718e-03 4.037e-02 1.712e-02 / CHEB/ -6.707e-02 -4.487e-02 -6.922e-05 1.279e-02 / CHEB/ -3.554e-02 -2.830e-02 -1.229e-02 2.138e-03 /
618. C2H3O(346) + C3H3(635) ⇔ CH2CO(27) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -78.58
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -76.99
! Library reaction: Unclassified C2H3O(346)+C3H3(635)=CH2CO(27)+C3H4(718) 3.010000e+13 0.000 0.000
619. CH3CO(33) + C3H3(635) ⇔ CH2CO(27) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.2+6.1+6.0
Arrhenius(A=(2.03887e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(3.119,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -48.28
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -46.75
! Library reaction: Unclassified CH3CO(33)+C3H3(635)=CH2CO(27)+C3H4(718) 2.038869e+18 -1.804 3.119
621. C2H4(29) + C3H3(635) ⇔ C2H3(28) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+1.2+3.6+4.9
Arrhenius(A=(0.1052,'cm^3/(mol*s)'), n=4.34, Ea=(22.2,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 19.21
S298 (cal/mol*K) = 2.14
G298 (kcal/mol) = 18.57
! Library reaction: Unclassified C2H4(29)+C3H3(635)=C2H3(28)+C3H4(718) 1.052000e-01 4.340 22.200
622. CH2(T)(17) + C3H4(718) ⇔ CH3(18) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.3+5.4+6.2
Arrhenius(A=(2.52712e-09,'cm^3/(mol*s)'), n=6.304, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.37
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -19.67
! Library reaction: Unclassified CH2(T)(17)+C3H4(718)=CH3(18)+C3H3(635) 2.527124e-09 6.304 0.000
623. CH2(T)(17) + C#CC(199) ⇔ CH3(18) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.2+5.9+6.3
Arrhenius(A=(2.19904e+07,'cm^3/(mol*s)'), n=1.664, Ea=(5.23,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.58
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -18.99
! Library reaction: Unclassified CH2(T)(17)+C#CC(199)=CH3(18)+C3H3(635) 2.199036e+07 1.664 5.230
624. CH2O(19) + C3H3(635) ⇔ HCO(16) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.3+4.4+5.0
Arrhenius(A=(3.1903,'cm^3/(mol*s)'), n=3.389, Ea=(6.122,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -2.93
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -2.94
! Library reaction: Unclassified CH2O(19)+C3H3(635)=HCO(16)+C3H4(718) 3.190300e+00 3.389 6.122
625. CH2O(19) + C3H3(635) ⇔ HCO(16) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+1.9+3.7+4.7
Arrhenius(A=(6050.48,'cm^3/(mol*s)'), n=2.718, Ea=(18.553,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -0.32
G298 (kcal/mol) = -3.62
! Library reaction: Unclassified CH2O(19)+C3H3(635)=HCO(16)+C#CC(199) 6.050480e+03 2.718 18.553
626. C2H6(30) + C3H3(635) ⇔ C2H5(31) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+2.3+4.3+5.5
Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(17,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 9.52
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = 8.93
! Library reaction: Unclassified C2H6(30)+C3H3(635)=C2H5(31)+C3H4(718) 9.900000e-02 4.340 17.000
629. HCCO(20) + C3H4(718) ⇔ CH2CO(27) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+5.1+6.2+6.8
Arrhenius(A=(5556.84,'cm^3/(mol*s)'), n=2.98, Ea=(7.21,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.10
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = -15.84
! Library reaction: Unclassified HCCO(20)+C3H4(718)=CH2CO(27)+C3H3(635) 5.556840e+03 2.980 7.210
630. HCCO(20) + C#CC(199) ⇔ CH2CO(27) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+3.9+5.2+6.1
Arrhenius(A=(3.71082e-11,'cm^3/(mol*s)'), n=6.857, Ea=(0.883,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.31
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -15.16
! Library reaction: Unclassified HCCO(20)+C#CC(199)=CH2CO(27)+C3H3(635) 3.710820e-11 6.857 0.883
632. C3H3(635) ⇔ CH2(T)(17) + C2H(21) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -48.8-17.8-7.9-3.2
log10(k(10 bar)/[mole,m,s]) -47.8-16.8-6.9-2.2
Chebyshev(coeffs=[[-45.04,1.931,-0.04523,-0.02281],[45.38,0.07288,0.04723,0.02308],[-0.4468,-0.001947,-0.0004298,0.0005829],[-0.1972,-0.003116,-0.002106,-0.001108],[-0.07664,-0.0009418,-0.0006837,-0.000405],[-0.02625,2.583e-05,-8.638e-06,-2.898e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 145.13
S298 (cal/mol*K) = 36.99
G298 (kcal/mol) = 134.10
! Library reaction: Unclassified C3H3(635)(+M)=CH2(T)(17)+C2H(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.504e+01 1.931e+00 -4.523e-02 -2.281e-02 / CHEB/ 4.538e+01 7.288e-02 4.723e-02 2.308e-02 / CHEB/ -4.468e-01 -1.947e-03 -4.298e-04 5.829e-04 / CHEB/ -1.972e-01 -3.116e-03 -2.106e-03 -1.108e-03 / CHEB/ -7.664e-02 -9.418e-04 -6.837e-04 -4.050e-04 / CHEB/ -2.625e-02 2.583e-05 -8.638e-06 -2.898e-05 /
633. H(6) + C3H3(635) ⇔ CH2(S)(24) + H2CC(23) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.3-5.6-1.2+0.9
log10(k(10 bar)/[mole,m,s]) -19.3-5.6-1.2+0.9
Chebyshev(coeffs=[[-11.7,-0.02039,-0.01404,-0.007654],[20.17,-0.00996,-0.006742,-0.003571],[-0.2435,-0.01017,-0.006901,-0.00367],[-0.08903,-0.006259,-0.004233,-0.002237],[-0.03195,-0.002621,-0.001752,-0.0009072],[-0.01208,-0.0002678,-0.0001539,-5.599e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 64.77
S298 (cal/mol*K) = 9.97
G298 (kcal/mol) = 61.80
! Library reaction: Unclassified H(6)+C3H3(635)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.170e+01 -2.039e-02 -1.404e-02 -7.654e-03 / CHEB/ 2.017e+01 -9.960e-03 -6.742e-03 -3.571e-03 / CHEB/ -2.435e-01 -1.017e-02 -6.901e-03 -3.670e-03 / CHEB/ -8.903e-02 -6.259e-03 -4.233e-03 -2.237e-03 / CHEB/ -3.195e-02 -2.621e-03 -1.752e-03 -9.072e-04 / CHEB/ -1.208e-02 -2.678e-04 -1.539e-04 -5.599e-05 /
634. HO2(12) + C3H3(635) ⇔ O2(2) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.3-0.8+1.2+2.2
log10(k(10 bar)/[mole,m,s]) -6.3-0.8+1.2+2.2
Chebyshev(coeffs=[[0.5879,-0.007584,-0.005259,-0.002902],[7.982,0.003309,0.002289,0.001257],[0.1905,0.0007831,0.0005437,0.0003006],[0.05617,0.0004817,0.000334,0.0001843],[0.01261,0.0001952,0.0001356,7.511e-05],[-0.001019,8.077e-05,5.622e-05,3.122e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -40.66
! Library reaction: Unclassified HO2(12)+C3H3(635)(+M)=O2(2)+C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.879e-01 -7.584e-03 -5.259e-03 -2.902e-03 / CHEB/ 7.982e+00 3.309e-03 2.289e-03 1.257e-03 / CHEB/ 1.905e-01 7.831e-04 5.437e-04 3.006e-04 / CHEB/ 5.617e-02 4.817e-04 3.340e-04 1.843e-04 / CHEB/ 1.261e-02 1.952e-04 1.356e-04 7.511e-05 / CHEB/ -1.019e-03 8.077e-05 5.622e-05 3.122e-05 /
635. O2(2) + C3H3(635) ⇔ S(1002) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.5+5.0+5.0+5.1
log10(k(10 bar)/[mole,m,s]) +4.0+4.8+4.9+5.0
Chebyshev(coeffs=[[10.23,-0.6639,-0.2329,-0.01422],[0.8822,0.5891,0.1473,-0.03177],[-0.03506,0.04897,0.05898,0.02373],[-0.05626,-0.02244,0.0006697,0.01056],[-0.002076,0.0007226,-0.002958,-0.0007826],[0.0147,0.009403,0.002683,-0.0009246]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -22.63
S298 (cal/mol*K) = -35.24
G298 (kcal/mol) = -12.13
! Library reaction: Unclassified O2(2)+C3H3(635)(+M)=S(1002)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.023e+01 -6.639e-01 -2.329e-01 -1.422e-02 / CHEB/ 8.822e-01 5.891e-01 1.473e-01 -3.177e-02 / CHEB/ -3.506e-02 4.897e-02 5.898e-02 2.373e-02 / CHEB/ -5.626e-02 -2.244e-02 6.697e-04 1.056e-02 / CHEB/ -2.076e-03 7.226e-04 -2.958e-03 -7.826e-04 / CHEB/ 1.470e-02 9.403e-03 2.683e-03 -9.246e-04 / DUPLICATE
636. O2(2) + C3H3(635) ⇔ S(1002) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.7+3.4+3.1
log10(k(10 bar)/[mole,m,s]) +3.6+4.1+4.0+3.9
Chebyshev(coeffs=[[9.135,0.3819,-0.2959,-0.04499],[0.09529,1.203,0.1045,-0.009019],[-0.312,0.2496,0.06439,0.005178],[-0.09769,-0.009416,0.01834,0.005177],[-0.01619,-0.004328,0.00573,0.002188],[-0.01499,0.01505,0.00727,0.00161]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -22.63
S298 (cal/mol*K) = -35.24
G298 (kcal/mol) = -12.13
! Library reaction: Unclassified O2(2)+C3H3(635)(+M)=S(1002)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.135e+00 3.819e-01 -2.959e-01 -4.499e-02 / CHEB/ 9.529e-02 1.203e+00 1.045e-01 -9.019e-03 / CHEB/ -3.120e-01 2.496e-01 6.439e-02 5.178e-03 / CHEB/ -9.769e-02 -9.416e-03 1.834e-02 5.177e-03 / CHEB/ -1.619e-02 -4.328e-03 5.730e-03 2.188e-03 / CHEB/ -1.499e-02 1.505e-02 7.270e-03 1.610e-03 / DUPLICATE
637. O(7) + C3H4(718) ⇔ OH(8) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+7.5+8.2+8.6
Arrhenius(A=(1877.06,'cm^3/(mol*s)'), n=3.46, Ea=(0.7,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = 6.76
G298 (kcal/mol) = -13.59
! Library reaction: Unclassified O(7)+C3H4(718)=OH(8)+C3H3(635) 1.877056e+03 3.460 0.700
638. O(7) + C#CC(199) ⇔ OH(8) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.8+6.6+7.1
Arrhenius(A=(9.9e+08,'cm^3/(mol*s)'), n=1.5, Ea=(7.886,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 7.11
G298 (kcal/mol) = -12.91
! Library reaction: Unclassified O(7)+C#CC(199)=OH(8)+C3H3(635) 9.900000e+08 1.500 7.886
639. OH(8) + CH2O3(747) ⇔ H2O(3) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.6+5.8+5.9
Arrhenius(A=(1.21529e+13,'cm^3/(mol*s)'), n=-0.213, Ea=(4.063,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -9.37
! Library reaction: Unclassified OH(8)+CH2O3(747)=H2O(3)+CHO3(309) 1.215286e+13 -0.213 4.063
640. CO(14) + CH2O3(747) ⇔ CO2(15) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.6-8.9-3.7-1.0
log10(k(10 bar)/[mole,m,s]) -24.4-9.1-3.8-1.1
Chebyshev(coeffs=[[-15.62,-0.8884,-0.2493,0.003715],[21.6,0.6794,0.08176,-0.06666],[0.4288,0.1175,0.07556,0.004941],[0.0866,-0.03191,0.0137,0.01644],[0.01932,-0.03419,-0.01007,0.005734],[0.0113,-0.009359,-0.007873,-0.001649]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -11.98
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -11.81
! Library reaction: Unclassified CO(14)+CH2O3(747)(+M)=CO2(15)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.562e+01 -8.884e-01 -2.493e-01 3.715e-03 / CHEB/ 2.160e+01 6.794e-01 8.176e-02 -6.666e-02 / CHEB/ 4.288e-01 1.175e-01 7.556e-02 4.941e-03 / CHEB/ 8.660e-02 -3.191e-02 1.370e-02 1.644e-02 / CHEB/ 1.932e-02 -3.419e-02 -1.007e-02 5.734e-03 / CHEB/ 1.130e-02 -9.359e-03 -7.873e-03 -1.649e-03 /
641. H2(9) + CHO3(309) ⇔ H(6) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.8+5.7+6.1
Arrhenius(A=(284995,'cm^3/(mol*s)'), n=2.226, Ea=(6.004,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.95
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -4.39
! Library reaction: Unclassified H2(9)+CHO3(309)=H(6)+CH2O3(747) 2.849952e+05 2.226 6.004
642. OH(8) + CHO2(125) ⇔ CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.9+7.7+7.2+6.7
log10(k(10 bar)/[mole,m,s]) +7.9+7.9+7.6+7.3
Chebyshev(coeffs=[[13.51,0.3935,-0.07946,0.007105],[-0.6268,0.6072,-0.08812,-0.004648],[-0.3908,0.3111,-0.00126,-0.01483],[-0.2041,0.113,0.026,-0.006514],[-0.09749,0.0285,0.01775,0.001541],[-0.04499,0.003493,0.006098,0.002974]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -111.75
S298 (cal/mol*K) = -40.18
G298 (kcal/mol) = -99.78
! Library reaction: Unclassified OH(8)+CHO2(125)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.351e+01 3.935e-01 -7.946e-02 7.105e-03 / CHEB/ -6.268e-01 6.072e-01 -8.812e-02 -4.648e-03 / CHEB/ -3.908e-01 3.111e-01 -1.260e-03 -1.483e-02 / CHEB/ -2.041e-01 1.130e-01 2.600e-02 -6.514e-03 / CHEB/ -9.749e-02 2.850e-02 1.775e-02 1.541e-03 / CHEB/ -4.499e-02 3.493e-03 6.098e-03 2.974e-03 /
643. OH(8) + CHO3(309) ⇔ O(7) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+4.4+5.1+5.5
Arrhenius(A=(0.281224,'cm^3/(mol*s)'), n=3.655, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -7.35
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -5.29
! Library reaction: Unclassified OH(8)+CHO3(309)=O(7)+CH2O3(747) 2.812240e-01 3.655 0.000
644. H(6) + CHO3(309) ⇔ CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.6+7.3+6.6+5.9
log10(k(10 bar)/[mole,m,s]) +7.6+7.6+7.2+6.7
Chebyshev(coeffs=[[13.06,0.5349,-0.08469,0.003497],[-0.7875,0.8106,-0.08154,-0.0115],[-0.5257,0.376,0.02336,-0.01706],[-0.2593,0.1004,0.0439,-0.002821],[-0.11,0.001196,0.0223,0.005557],[-0.04329,-0.01467,0.004269,0.004296]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -110.16
S298 (cal/mol*K) = -28.85
G298 (kcal/mol) = -101.56
! Library reaction: Unclassified H(6)+CHO3(309)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.306e+01 5.349e-01 -8.469e-02 3.497e-03 / CHEB/ -7.875e-01 8.106e-01 -8.154e-02 -1.150e-02 / CHEB/ -5.257e-01 3.760e-01 2.336e-02 -1.706e-02 / CHEB/ -2.593e-01 1.004e-01 4.390e-02 -2.821e-03 / CHEB/ -1.100e-01 1.196e-03 2.230e-02 5.557e-03 / CHEB/ -4.329e-02 -1.467e-02 4.269e-03 4.296e-03 /
645. HCO(16) + CHO3(309) ⇔ CO(14) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+7.5+6.9+6.5
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -94.47
S298 (cal/mol*K) = -7.83
G298 (kcal/mol) = -92.14
! Library reaction: Unclassified HCO(16)+CHO3(309)=CO(14)+CH2O3(747) 2.480000e+23 -3.290 0.000
646. CHO2(125) + CHO3(309) ⇔ CO2(15) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.2+7.6+7.8
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -108.77
S298 (cal/mol*K) = -10.50
G298 (kcal/mol) = -105.64
! Library reaction: Unclassified CHO2(125)+CHO3(309)=CO2(15)+CH2O3(747) 3.066080e+07 1.910 0.000
647. CHO2(121) + CHO3(309) ⇔ CO2(15) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.3
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -121.90
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -118.72
! Library reaction: Unclassified CHO2(121)+CHO3(309)=CO2(15)+CH2O3(747) 2.175480e+10 0.590 0.000
648. CO(14) + CHO2(125) ⇔ CO2(15) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.6-9.1-4.0-1.4
log10(k(10 bar)/[mole,m,s]) -23.6-9.1-4.1-1.4
Chebyshev(coeffs=[[-15.38,-0.05992,-0.04019,-0.02095],[21.12,0.04154,0.02704,0.01333],[0.3599,-0.01479,-0.009367,-0.004365],[0.1181,0.003949,0.002436,0.001073],[0.04317,0.005368,0.003662,0.001964],[0.01659,0.003878,0.002625,0.00139]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -14.30
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -13.50
! Library reaction: Unclassified CO(14)+CHO2(125)(+M)=CO2(15)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.538e+01 -5.992e-02 -4.019e-02 -2.095e-02 / CHEB/ 2.112e+01 4.154e-02 2.704e-02 1.333e-02 / CHEB/ 3.599e-01 -1.479e-02 -9.367e-03 -4.365e-03 / CHEB/ 1.181e-01 3.949e-03 2.436e-03 1.073e-03 / CHEB/ 4.317e-02 5.368e-03 3.662e-03 1.964e-03 / CHEB/ 1.659e-02 3.878e-03 2.625e-03 1.390e-03 /
649. CO(14) + CHO2(121) ⇔ CO2(15) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.5+0.7+1.1+1.3
log10(k(10 bar)/[mole,m,s]) -0.6+0.6+1.0+1.2
Chebyshev(coeffs=[[5.494,-0.242,-0.1365,-0.04963],[1.862,0.2235,0.1128,0.02835],[-0.02243,-0.03154,-0.007675,0.006366],[0.002482,0.003418,0.0002327,-0.001056],[0.006898,0.01189,0.007018,0.002673],[0.003546,0.006456,0.004455,0.00241]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -27.43
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -26.58
! Library reaction: Unclassified CO(14)+CHO2(121)(+M)=CO2(15)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.494e+00 -2.420e-01 -1.365e-01 -4.963e-02 / CHEB/ 1.862e+00 2.235e-01 1.128e-01 2.835e-02 / CHEB/ -2.243e-02 -3.154e-02 -7.675e-03 6.366e-03 / CHEB/ 2.482e-03 3.418e-03 2.327e-04 -1.056e-03 / CHEB/ 6.898e-03 1.189e-02 7.018e-03 2.673e-03 / CHEB/ 3.546e-03 6.456e-03 4.455e-03 2.410e-03 /
650. CO(14) + C3H3(635) ⇔ C2H(21) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.5-7.0-2.2+0.3
log10(k(10 bar)/[mole,m,s]) -21.5-7.0-2.2+0.3
Chebyshev(coeffs=[[-13.59,-0.004174,-0.002898,-0.001603],[21.3,0.002964,0.002054,0.001132],[0.02028,-0.001527,-0.001058,-0.0005823],[0.005723,0.0002381,0.0001639,8.936e-05],[0.00211,0.0003864,0.0002687,0.000149],[0.0003316,0.0003393,0.0002357,0.0001304]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 66.27
S298 (cal/mol*K) = 3.24
G298 (kcal/mol) = 65.30
! Library reaction: Unclassified CO(14)+C3H3(635)(+M)=C2H(21)+CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.359e+01 -4.174e-03 -2.898e-03 -1.603e-03 / CHEB/ 2.130e+01 2.964e-03 2.054e-03 1.132e-03 / CHEB/ 2.028e-02 -1.527e-03 -1.058e-03 -5.823e-04 / CHEB/ 5.723e-03 2.381e-04 1.639e-04 8.936e-05 / CHEB/ 2.110e-03 3.864e-04 2.687e-04 1.490e-04 / CHEB/ 3.316e-04 3.393e-04 2.357e-04 1.304e-04 /
651. CO(14) + C3H3(635) ⇔ C2H(21) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.5-17.5-8.9-4.6
log10(k(10 bar)/[mole,m,s]) -43.5-17.5-8.9-4.6
Chebyshev(coeffs=[[-34.02,-0.003221,-0.002238,-0.001239],[38.04,0.002158,0.001497,0.0008267],[-0.04154,-0.001097,-0.0007605,-0.0004195],[-0.02593,0.0002103,0.0001454,7.98e-05],[-0.01674,0.0003497,0.0002431,0.0001348],[-0.01057,0.0003031,0.0002106,0.0001166]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 119.13
S298 (cal/mol*K) = 7.67
G298 (kcal/mol) = 116.84
! Library reaction: Unclassified CO(14)+C3H3(635)(+M)=C2H(21)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.402e+01 -3.221e-03 -2.238e-03 -1.239e-03 / CHEB/ 3.804e+01 2.158e-03 1.497e-03 8.267e-04 / CHEB/ -4.154e-02 -1.097e-03 -7.605e-04 -4.195e-04 / CHEB/ -2.593e-02 2.103e-04 1.454e-04 7.980e-05 / CHEB/ -1.674e-02 3.497e-04 2.431e-04 1.348e-04 / CHEB/ -1.057e-02 3.031e-04 2.106e-04 1.166e-04 /
652. O(7) + HCO(16) ⇔ H(6) + CO2(213) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.8+2.7+3.4+3.8
log10(k(10 bar)/[mole,m,s]) +1.8+2.7+3.4+3.8
Chebyshev(coeffs=[[8.282,-2.213e-05,-1.54e-05,-8.552e-06],[1.216,-1.806e-06,-1.257e-06,-6.979e-07],[0.4088,7.812e-07,5.438e-07,3.019e-07],[0.1309,1.371e-06,9.546e-07,5.3e-07],[0.01588,6.559e-07,4.565e-07,2.535e-07],[0.006954,3.438e-07,2.393e-07,1.329e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -7.49
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = -6.41
! Library reaction: Unclassified O(7)+HCO(16)(+M)=H(6)+CO2(213)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.282e+00 -2.213e-05 -1.540e-05 -8.552e-06 / CHEB/ 1.216e+00 -1.806e-06 -1.257e-06 -6.979e-07 / CHEB/ 4.088e-01 7.812e-07 5.438e-07 3.019e-07 / CHEB/ 1.309e-01 1.371e-06 9.546e-07 5.300e-07 / CHEB/ 1.588e-02 6.559e-07 4.565e-07 2.535e-07 / CHEB/ 6.954e-03 3.438e-07 2.393e-07 1.329e-07 /
653. CO2(213) + CH2OH(32) ⇔ CHO2(121) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.31
S298 (cal/mol*K) = -6.76
G298 (kcal/mol) = -60.30
! Library reaction: Unclassified CO2(213)+CH2OH(32)=CHO2(121)+CH2O(19) 1.810000e+14 0.000 0.000
654. CO2(213) + CH3O(26) ⇔ CHO2(121) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -71.39
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -70.08
! Library reaction: Unclassified CO2(213)+CH3O(26)=CHO2(121)+CH2O(19) 7.230000e+13 0.000 0.000
655. CO2(213) + C2H5(31) ⇔ CHO2(121) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0.184,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.35
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -54.46
! Library reaction: Unclassified CO2(213)+C2H5(31)=CHO2(121)+C2H4(29) 8.670000e+12 0.000 0.184
656. CO2(213) + HCO(16) ⇔ CO(14) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -74.59
! Library reaction: Unclassified CO2(213)+HCO(16)=CO(14)+CHO2(121) 1.000000e+13 0.000 0.000
657. CO2(213) + C2H3(28) ⇔ CHO2(121) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0.172,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -54.09
! Library reaction: Unclassified CO2(213)+C2H3(28)=CHO2(121)+C2H2(22) 5.780000e+12 0.000 0.172
658. CO2(213) + CH2O2(59) ⇔ CHO2(121) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.61
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -82.56
! Library reaction: Unclassified CO2(213)+CH2O2(59)=CHO2(121)+CHO2(121) 5.244800e+10 0.521 0.000
659. H(6) + CO2(213) ⇔ CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.6+1.9+1.9+2.0
log10(k(10 bar)/[mole,m,s]) +2.6+2.9+2.9+3.0
Chebyshev(coeffs=[[7.714,2,-2.617e-05,-1.453e-05],[0.2323,-9.738e-06,-6.778e-06,-3.763e-06],[0.03968,-2.178e-06,-1.516e-06,-8.418e-07],[-0.009785,9.339e-07,6.501e-07,3.61e-07],[-0.007131,7.617e-07,5.302e-07,2.944e-07],[-0.005531,5.572e-07,3.879e-07,2.153e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -92.39
S298 (cal/mol*K) = -28.11
G298 (kcal/mol) = -84.01
! Library reaction: Unclassified H(6)+CO2(213)(+M)=CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.714e+00 2.000e+00 -2.617e-05 -1.453e-05 / CHEB/ 2.323e-01 -9.738e-06 -6.778e-06 -3.763e-06 / CHEB/ 3.968e-02 -2.178e-06 -1.516e-06 -8.418e-07 / CHEB/ -9.785e-03 9.339e-07 6.501e-07 3.610e-07 / CHEB/ -7.131e-03 7.617e-07 5.302e-07 2.944e-07 / CHEB/ -5.531e-03 5.572e-07 3.879e-07 2.153e-07 /
660. CO2(15) + CH2O(19) ⇔ CO2(213) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -55.5-24.7-13.8-8.1
log10(k(10 bar)/[mole,m,s]) -55.5-24.7-13.8-8.1
Chebyshev(coeffs=[[-44.87,-0.000126,-8.764e-05,-4.864e-05],[45.21,-0.0001796,-0.0001249,-6.933e-05],[0.6491,-9.151e-05,-6.367e-05,-3.533e-05],[0.2635,-4.74e-05,-3.299e-05,-1.831e-05],[0.101,-3.362e-05,-2.34e-05,-1.3e-05],[0.0356,-2.715e-05,-1.889e-05,-1.049e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2O(19)(+M)=CO2(213)+CH2O(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.487e+01 -1.260e-04 -8.764e-05 -4.864e-05 / CHEB/ 4.521e+01 -1.796e-04 -1.249e-04 -6.933e-05 / CHEB/ 6.491e-01 -9.151e-05 -6.367e-05 -3.533e-05 / CHEB/ 2.635e-01 -4.740e-05 -3.299e-05 -1.831e-05 / CHEB/ 1.010e-01 -3.362e-05 -2.340e-05 -1.300e-05 / CHEB/ 3.560e-02 -2.715e-05 -1.889e-05 -1.049e-05 / DUPLICATE
661. CO2(15) + CH2O(19) ⇔ CO2(213) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.4-17.8-9.2-4.9
log10(k(10 bar)/[mole,m,s]) -43.4-17.8-9.2-4.9
Chebyshev(coeffs=[[-33.85,-0.001388,-0.0009652,-0.0005349],[37.4,-0.0008078,-0.0005611,-0.0003105],[0.1332,0.0001181,8.221e-05,4.562e-05],[0.04019,0.0001769,0.0001227,6.779e-05],[0.01368,5.957e-05,4.124e-05,2.269e-05],[0.0041,3.091e-06,2.106e-06,1.128e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2O(19)(+M)=CO2(213)+CH2O(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.385e+01 -1.388e-03 -9.652e-04 -5.349e-04 / CHEB/ 3.740e+01 -8.078e-04 -5.611e-04 -3.105e-04 / CHEB/ 1.332e-01 1.181e-04 8.221e-05 4.562e-05 / CHEB/ 4.019e-02 1.769e-04 1.227e-04 6.779e-05 / CHEB/ 1.368e-02 5.957e-05 4.124e-05 2.269e-05 / CHEB/ 4.100e-03 3.091e-06 2.106e-06 1.128e-06 / DUPLICATE
662. CO2(15) + CH2O(19) ⇔ CO2(213) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.8-19.6-10.6-6.0
log10(k(10 bar)/[mole,m,s]) -45.8-19.6-10.6-6.0
Chebyshev(coeffs=[[-35.98,-0.0002672,-0.0001859,-0.0001032],[38.25,-0.000184,-0.000128,-7.102e-05],[0.411,-2.501e-05,-1.739e-05,-9.635e-06],[0.1159,1.337e-05,9.307e-06,5.172e-06],[0.02255,1.397e-05,9.722e-06,5.397e-06],[-0.004004,8.914e-06,6.203e-06,3.443e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2O(19)(+M)=CO2(213)+CH2O(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.598e+01 -2.672e-04 -1.859e-04 -1.032e-04 / CHEB/ 3.825e+01 -1.840e-04 -1.280e-04 -7.102e-05 / CHEB/ 4.110e-01 -2.501e-05 -1.739e-05 -9.635e-06 / CHEB/ 1.159e-01 1.337e-05 9.307e-06 5.172e-06 / CHEB/ 2.255e-02 1.397e-05 9.722e-06 5.397e-06 / CHEB/ -4.004e-03 8.914e-06 6.203e-06 3.443e-06 / DUPLICATE
663. CO2(15) + CH2O(19) ⇔ CO2(213) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -46.2-19.3-10.4-6.0
log10(k(10 bar)/[mole,m,s]) -46.2-19.3-10.4-6.0
Chebyshev(coeffs=[[-36.7,-0.01866,-0.01284,-0.006998],[39.48,0.01508,0.01032,0.005572],[-0.1072,0.000764,0.0005606,0.0003375],[-0.04451,0.0002306,0.0001615,9.067e-05],[-0.02838,5.956e-05,4.192e-05,2.37e-05],[-0.01798,1.125e-05,7.6e-06,4.01e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2O(19)(+M)=CO2(213)+CH2O(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.670e+01 -1.866e-02 -1.284e-02 -6.998e-03 / CHEB/ 3.948e+01 1.508e-02 1.032e-02 5.572e-03 / CHEB/ -1.072e-01 7.640e-04 5.606e-04 3.375e-04 / CHEB/ -4.451e-02 2.306e-04 1.615e-04 9.067e-05 / CHEB/ -2.838e-02 5.956e-05 4.192e-05 2.370e-05 / CHEB/ -1.798e-02 1.125e-05 7.600e-06 4.010e-06 / DUPLICATE
664. CO2(15) + C2H4(29) ⇔ CO2(213) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.3-17.8-9.0-4.4
log10(k(10 bar)/[mole,m,s]) -43.3-17.8-9.0-4.4
Chebyshev(coeffs=[[-33.59,-0.005205,-0.003614,-0.001998],[37.36,0.00114,0.0007902,0.0004355],[0.3954,0.0006141,0.0004254,0.0002344],[0.119,0.0001224,8.499e-05,4.697e-05],[0.03928,1.066e-05,7.511e-06,4.256e-06],[0.01316,5.81e-06,4.079e-06,2.297e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C2H4(29)(+M)=CO2(213)+C2H4(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.359e+01 -5.205e-03 -3.614e-03 -1.998e-03 / CHEB/ 3.736e+01 1.140e-03 7.902e-04 4.355e-04 / CHEB/ 3.954e-01 6.141e-04 4.254e-04 2.344e-04 / CHEB/ 1.190e-01 1.224e-04 8.499e-05 4.697e-05 / CHEB/ 3.928e-02 1.066e-05 7.511e-06 4.256e-06 / CHEB/ 1.316e-02 5.810e-06 4.079e-06 2.297e-06 / DUPLICATE
665. CO2(15) + C2H4(29) ⇔ CO2(213) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.7-16.1-7.8-3.7
log10(k(10 bar)/[mole,m,s]) -40.7-16.1-7.8-3.7
Chebyshev(coeffs=[[-31.37,-0.02158,-0.01484,-0.008071],[36.07,0.01521,0.01038,0.005579],[0.0886,0.0008068,0.0005905,0.0003541],[0.02816,0.0004417,0.0003061,0.0001688],[0.006038,0.0001766,0.0001231,6.844e-05],[-0.001338,5.739e-05,4.021e-05,2.256e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C2H4(29)(+M)=CO2(213)+C2H4(29)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.137e+01 -2.158e-02 -1.484e-02 -8.071e-03 / CHEB/ 3.607e+01 1.521e-02 1.038e-02 5.579e-03 / CHEB/ 8.860e-02 8.068e-04 5.905e-04 3.541e-04 / CHEB/ 2.816e-02 4.417e-04 3.061e-04 1.688e-04 / CHEB/ 6.038e-03 1.766e-04 1.231e-04 6.844e-05 / CHEB/ -1.338e-03 5.739e-05 4.021e-05 2.256e-05 / DUPLICATE
666. CO2(15) + CO2(15) ⇔ CO2(15) + CO2(213) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -80.8-34.7-19.3-11.6
log10(k(10 bar)/[mole,m,s]) -80.8-34.7-19.3-11.6
Chebyshev(coeffs=[[-68.53,-0.001601,-0.001113,-0.0006173],[67.47,-0.0009494,-0.0006598,-0.0003653],[0.1067,-0.0002427,-0.0001685,-9.312e-05],[0.03375,-2.236e-05,-1.544e-05,-8.454e-06],[-0.002401,2.316e-05,1.613e-05,8.963e-06],[-0.004368,2.088e-05,1.451e-05,8.039e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CO2(15)(+M)=CO2(15)+CO2(213)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.853e+01 -1.601e-03 -1.113e-03 -6.173e-04 / CHEB/ 6.747e+01 -9.494e-04 -6.598e-04 -3.653e-04 / CHEB/ 1.067e-01 -2.427e-04 -1.685e-04 -9.312e-05 / CHEB/ 3.375e-02 -2.236e-05 -1.544e-05 -8.454e-06 / CHEB/ -2.401e-03 2.316e-05 1.613e-05 8.963e-06 / CHEB/ -4.368e-03 2.088e-05 1.451e-05 8.039e-06 / DUPLICATE
667. CO2(15) + CO2(15) ⇔ CO2(15) + CO2(213) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -79.9-34.2-19.0-11.4
log10(k(10 bar)/[mole,m,s]) -79.9-34.2-19.0-11.4
Chebyshev(coeffs=[[-67.8,-0.009188,-0.006364,-0.003505],[66.91,0.005341,0.003688,0.00202],[0.01192,0.0002915,0.000206,0.0001172],[-0.02046,0.0001449,0.0001006,5.568e-05],[-0.01893,6.294e-05,4.377e-05,2.427e-05],[-0.01118,2.834e-05,1.972e-05,1.094e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CO2(15)(+M)=CO2(15)+CO2(213)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.780e+01 -9.188e-03 -6.364e-03 -3.505e-03 / CHEB/ 6.691e+01 5.341e-03 3.688e-03 2.020e-03 / CHEB/ 1.192e-02 2.915e-04 2.060e-04 1.172e-04 / CHEB/ -2.046e-02 1.449e-04 1.006e-04 5.568e-05 / CHEB/ -1.893e-02 6.294e-05 4.377e-05 2.427e-05 / CHEB/ -1.118e-02 2.834e-05 1.972e-05 1.094e-05 / DUPLICATE
668. CO2(15) + CO2(15) ⇔ CO2(15) + CO2(213) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -80.7-34.8-19.5-11.9
log10(k(10 bar)/[mole,m,s]) -80.7-34.8-19.5-11.9
Chebyshev(coeffs=[[-68.58,-0.006284,-0.004361,-0.00241],[67.24,-0.0007185,-0.000497,-0.000273],[-0.001296,0.001034,0.0007161,0.0003941],[-0.04516,0.0007146,0.0004944,0.0002718],[-0.03365,0.0003027,0.0002095,0.0001153],[-0.02019,9.011e-05,6.254e-05,3.456e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CO2(15)(+M)=CO2(15)+CO2(213)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.858e+01 -6.284e-03 -4.361e-03 -2.410e-03 / CHEB/ 6.724e+01 -7.185e-04 -4.970e-04 -2.730e-04 / CHEB/ -1.296e-03 1.034e-03 7.161e-04 3.941e-04 / CHEB/ -4.516e-02 7.146e-04 4.944e-04 2.718e-04 / CHEB/ -3.365e-02 3.027e-04 2.095e-04 1.153e-04 / CHEB/ -2.019e-02 9.011e-05 6.254e-05 3.456e-05 / DUPLICATE
669. CO2(15) + C2H2(22) ⇔ CO2(213) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -41.9-16.9-8.4-4.0
log10(k(10 bar)/[mole,m,s]) -41.9-16.9-8.4-4.0
Chebyshev(coeffs=[[-32.3,-0.01821,-0.01255,-0.006851],[36.51,0.01191,0.00816,0.004411],[0.3302,0.001334,0.000937,0.0005282],[0.09278,0.0002711,0.0001912,0.0001084],[0.02042,0.0001292,8.994e-05,4.992e-05],[0.002603,4.418e-05,3.089e-05,1.728e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C2H2(22)(+M)=CO2(213)+C2H2(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.230e+01 -1.821e-02 -1.255e-02 -6.851e-03 / CHEB/ 3.651e+01 1.191e-02 8.160e-03 4.411e-03 / CHEB/ 3.302e-01 1.334e-03 9.370e-04 5.282e-04 / CHEB/ 9.278e-02 2.711e-04 1.912e-04 1.084e-04 / CHEB/ 2.042e-02 1.292e-04 8.994e-05 4.992e-05 / CHEB/ 2.603e-03 4.418e-05 3.089e-05 1.728e-05 / DUPLICATE
670. CO2(15) + C2H2(22) ⇔ CO2(213) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.1-17.1-9.3-5.8
log10(k(10 bar)/[mole,m,s]) -42.1-17.1-9.3-5.8
Chebyshev(coeffs=[[-33.08,-0.01837,-0.01263,-0.006864],[36.25,0.01784,0.01222,0.006599],[-0.4985,0.0006892,0.0005168,0.0003206],[-0.3047,-0.0004093,-0.0002812,-0.0001527],[-0.1397,-0.0003048,-0.0002116,-0.000117],[-0.06006,-8.035e-05,-5.619e-05,-3.143e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C2H2(22)(+M)=CO2(213)+C2H2(22)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.308e+01 -1.837e-02 -1.263e-02 -6.864e-03 / CHEB/ 3.625e+01 1.784e-02 1.222e-02 6.599e-03 / CHEB/ -4.985e-01 6.892e-04 5.168e-04 3.206e-04 / CHEB/ -3.047e-01 -4.093e-04 -2.812e-04 -1.527e-04 / CHEB/ -1.397e-01 -3.048e-04 -2.116e-04 -1.170e-04 / CHEB/ -6.006e-02 -8.035e-05 -5.619e-05 -3.143e-05 / DUPLICATE
671. H(6) + CO2(213) ⇔ H(6) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.8+7.9+7.9+8.0
log10(k(10 bar)/[mole,m,s]) +7.8+7.9+7.9+8.0
Chebyshev(coeffs=[[13.81,-1.28e-05,-8.91e-06,-4.947e-06],[0.1475,-2.306e-06,-1.605e-06,-8.911e-07],[0.03578,-4.637e-07,-3.227e-07,-1.792e-07],[0.01156,4.707e-07,3.276e-07,1.819e-07],[0.0042,3.164e-07,2.202e-07,1.223e-07],[0.00162,2.164e-07,1.506e-07,8.361e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17
! Library reaction: Unclassified H(6)+CO2(213)(+M)=H(6)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.381e+01 -1.280e-05 -8.910e-06 -4.947e-06 / CHEB/ 1.475e-01 -2.306e-06 -1.605e-06 -8.911e-07 / CHEB/ 3.578e-02 -4.637e-07 -3.227e-07 -1.792e-07 / CHEB/ 1.156e-02 4.707e-07 3.276e-07 1.819e-07 / CHEB/ 4.200e-03 3.164e-07 2.202e-07 1.223e-07 / CHEB/ 1.620e-03 2.164e-07 1.506e-07 8.361e-08 /
672. CO2(15) + CH2CO(27) ⇔ CO2(213) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.4-17.6-9.2-5.0
log10(k(10 bar)/[mole,m,s]) -42.4-17.6-9.3-5.0
Chebyshev(coeffs=[[-32.97,-0.01556,-0.01072,-0.00585],[36.26,0.01477,0.01013,0.005496],[0.1799,0.0004049,0.0003114,0.0001998],[0.03154,-0.0001334,-9.112e-05,-4.901e-05],[0.002323,-0.0001871,-0.0001295,-7.128e-05],[-0.0008247,-9.895e-05,-6.887e-05,-3.823e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.297e+01 -1.556e-02 -1.072e-02 -5.850e-03 / CHEB/ 3.626e+01 1.477e-02 1.013e-02 5.496e-03 / CHEB/ 1.799e-01 4.049e-04 3.114e-04 1.998e-04 / CHEB/ 3.154e-02 -1.334e-04 -9.112e-05 -4.901e-05 / CHEB/ 2.323e-03 -1.871e-04 -1.295e-04 -7.128e-05 / CHEB/ -8.247e-04 -9.895e-05 -6.887e-05 -3.823e-05 / DUPLICATE
673. CO2(15) + CH2CO(27) ⇔ CO2(213) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -59.2-24.9-13.6-8.0
log10(k(10 bar)/[mole,m,s]) -59.2-24.9-13.6-8.0
Chebyshev(coeffs=[[-48.67,-0.002994,-0.00208,-0.001151],[50.2,0.002713,0.001883,0.001041],[-0.08187,1.193e-05,9.414e-06,6.241e-06],[-0.03665,-5.765e-06,-4.009e-06,-2.223e-06],[-0.02122,-1.381e-05,-9.601e-06,-5.317e-06],[-0.0115,-7.39e-06,-5.143e-06,-2.855e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.867e+01 -2.994e-03 -2.080e-03 -1.151e-03 / CHEB/ 5.020e+01 2.713e-03 1.883e-03 1.041e-03 / CHEB/ -8.187e-02 1.193e-05 9.414e-06 6.241e-06 / CHEB/ -3.665e-02 -5.765e-06 -4.009e-06 -2.223e-06 / CHEB/ -2.122e-02 -1.381e-05 -9.601e-06 -5.317e-06 / CHEB/ -1.150e-02 -7.390e-06 -5.143e-06 -2.855e-06 / DUPLICATE
674. CO2(15) + CH2CO(27) ⇔ CO2(213) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -60.6-26.7-15.2-9.4
log10(k(10 bar)/[mole,m,s]) -60.6-26.7-15.2-9.4
Chebyshev(coeffs=[[-49.93,-0.01927,-0.01325,-0.007214],[49.72,0.01572,0.01076,0.005805],[0.2147,0.001174,0.0008451,0.0004946],[0.04152,0.0004182,0.0002913,0.0001619],[0.004287,2.221e-05,1.636e-05,9.911e-06],[0.004953,-7.971e-05,-5.503e-05,-3.013e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.993e+01 -1.927e-02 -1.325e-02 -7.214e-03 / CHEB/ 4.972e+01 1.572e-02 1.076e-02 5.805e-03 / CHEB/ 2.147e-01 1.174e-03 8.451e-04 4.946e-04 / CHEB/ 4.152e-02 4.182e-04 2.913e-04 1.619e-04 / CHEB/ 4.287e-03 2.221e-05 1.636e-05 9.911e-06 / CHEB/ 4.953e-03 -7.971e-05 -5.503e-05 -3.013e-05 / DUPLICATE
675. CO2(15) + CH2CO(27) ⇔ CO2(213) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -63.1-26.8-14.7-8.7
log10(k(10 bar)/[mole,m,s]) -63.1-26.8-14.7-8.7
Chebyshev(coeffs=[[-52.39,-0.01313,-0.009055,-0.004948],[53.41,0.01233,0.008475,0.004606],[-0.1185,6.614e-05,6.759e-05,5.715e-05],[-0.01394,-0.0001512,-0.0001045,-5.739e-05],[0.00389,-0.000121,-8.389e-05,-4.624e-05],[0.00668,-6.021e-05,-4.182e-05,-2.314e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.239e+01 -1.313e-02 -9.055e-03 -4.948e-03 / CHEB/ 5.341e+01 1.233e-02 8.475e-03 4.606e-03 / CHEB/ -1.185e-01 6.614e-05 6.759e-05 5.715e-05 / CHEB/ -1.394e-02 -1.512e-04 -1.045e-04 -5.739e-05 / CHEB/ 3.890e-03 -1.210e-04 -8.389e-05 -4.624e-05 / CHEB/ 6.680e-03 -6.021e-05 -4.182e-05 -2.314e-05 / DUPLICATE
676. CO2(15) + CH2CO(27) ⇔ CO2(213) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.1-17.2-8.6-4.2
log10(k(10 bar)/[mole,m,s]) -42.1-17.2-8.6-4.2
Chebyshev(coeffs=[[-32.47,-0.01919,-0.01322,-0.007207],[36.42,0.01302,0.008907,0.004802],[0.3695,0.0003781,0.000287,0.0001809],[0.1083,0.0002227,0.0001541,8.482e-05],[0.03402,8.746e-05,6.095e-05,3.39e-05],[0.01046,3.906e-05,2.72e-05,1.512e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.247e+01 -1.919e-02 -1.322e-02 -7.207e-03 / CHEB/ 3.642e+01 1.302e-02 8.907e-03 4.802e-03 / CHEB/ 3.695e-01 3.781e-04 2.870e-04 1.809e-04 / CHEB/ 1.083e-01 2.227e-04 1.541e-04 8.482e-05 / CHEB/ 3.402e-02 8.746e-05 6.095e-05 3.390e-05 / CHEB/ 1.046e-02 3.906e-05 2.720e-05 1.512e-05 / DUPLICATE
677. CO2(15) + CH2CO(27) ⇔ CO2(213) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -58.4-24.0-12.5-6.8
log10(k(10 bar)/[mole,m,s]) -58.4-24.0-12.5-6.8
Chebyshev(coeffs=[[-47.81,-0.01675,-0.01155,-0.006313],[50.41,0.01151,0.007893,0.004273],[0.009958,0.0004387,0.0003232,0.0001956],[-0.01177,0.0002799,0.0001939,0.0001068],[-0.0129,0.0001215,8.455e-05,4.694e-05],[-0.009026,5.335e-05,3.716e-05,2.066e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.781e+01 -1.675e-02 -1.155e-02 -6.313e-03 / CHEB/ 5.041e+01 1.151e-02 7.893e-03 4.273e-03 / CHEB/ 9.958e-03 4.387e-04 3.232e-04 1.956e-04 / CHEB/ -1.177e-02 2.799e-04 1.939e-04 1.068e-04 / CHEB/ -1.290e-02 1.215e-04 8.455e-05 4.694e-05 / CHEB/ -9.026e-03 5.335e-05 3.716e-05 2.066e-05 / DUPLICATE
678. CO2(15) + CH2CO(27) ⇔ CO2(213) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -41.1-16.7-8.6-4.5
log10(k(10 bar)/[mole,m,s]) -41.1-16.7-8.6-4.5
Chebyshev(coeffs=[[-31.8,-0.005687,-0.003946,-0.002179],[35.71,0.00341,0.002362,0.001301],[0.04549,0.0008467,0.0005879,0.0003251],[0.02221,0.0001354,9.452e-05,5.272e-05],[0.01134,-1.146e-05,-7.712e-06,-4.04e-06],[0.003036,-1.99e-05,-1.375e-05,-7.535e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.180e+01 -5.687e-03 -3.946e-03 -2.179e-03 / CHEB/ 3.571e+01 3.410e-03 2.362e-03 1.301e-03 / CHEB/ 4.549e-02 8.467e-04 5.879e-04 3.251e-04 / CHEB/ 2.221e-02 1.354e-04 9.452e-05 5.272e-05 / CHEB/ 1.134e-02 -1.146e-05 -7.712e-06 -4.040e-06 / CHEB/ 3.036e-03 -1.990e-05 -1.375e-05 -7.535e-06 / DUPLICATE
679. CO2(15) + CH2CO(27) ⇔ CO2(213) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -60.1-25.5-13.9-8.1
log10(k(10 bar)/[mole,m,s]) -60.1-25.5-13.9-8.1
Chebyshev(coeffs=[[-49.47,-0.0007364,-0.0005124,-0.0002844],[50.76,2.882e-05,2.006e-05,1.113e-05],[0.05454,8.118e-05,5.647e-05,3.133e-05],[0.01569,5.336e-05,3.712e-05,2.059e-05],[0.003173,2.551e-05,1.775e-05,9.845e-06],[-0.00256,1.044e-05,7.264e-06,4.03e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.947e+01 -7.364e-04 -5.124e-04 -2.844e-04 / CHEB/ 5.076e+01 2.882e-05 2.006e-05 1.113e-05 / CHEB/ 5.454e-02 8.118e-05 5.647e-05 3.133e-05 / CHEB/ 1.569e-02 5.336e-05 3.712e-05 2.059e-05 / CHEB/ 3.173e-03 2.551e-05 1.775e-05 9.845e-06 / CHEB/ -2.560e-03 1.044e-05 7.264e-06 4.030e-06 / DUPLICATE
680. CO2(15) + CH2CO(27) ⇔ CO2(213) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.8-18.3-9.4-5.0
log10(k(10 bar)/[mole,m,s]) -44.8-18.3-9.4-5.0
Chebyshev(coeffs=[[-35.2,-0.006118,-0.004246,-0.002346],[38.8,0.0001479,0.0001032,5.76e-05],[0.08039,0.001229,0.0008512,0.0004687],[-0.008594,0.000771,0.000534,0.000294],[-0.02153,0.0003437,0.0002383,0.0001314],[-0.01502,0.0001185,8.229e-05,4.554e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.520e+01 -6.118e-03 -4.246e-03 -2.346e-03 / CHEB/ 3.880e+01 1.479e-04 1.032e-04 5.760e-05 / CHEB/ 8.039e-02 1.229e-03 8.512e-04 4.687e-04 / CHEB/ -8.594e-03 7.710e-04 5.340e-04 2.940e-04 / CHEB/ -2.153e-02 3.437e-04 2.383e-04 1.314e-04 / CHEB/ -1.502e-02 1.185e-04 8.229e-05 4.554e-05 / DUPLICATE
681. CO2(15) + CH2CO(27) ⇔ CO2(213) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -59.4-24.8-13.3-7.6
log10(k(10 bar)/[mole,m,s]) -59.4-24.8-13.3-7.6
Chebyshev(coeffs=[[-48.8,-0.0033,-0.002294,-0.00127],[50.67,0.0004576,0.000318,0.000176],[-0.02906,0.0007884,0.0005473,0.0003025],[-0.03736,0.0003666,0.0002545,0.0001407],[-0.02509,0.0001015,7.055e-05,3.909e-05],[-0.01346,1.053e-05,7.396e-06,4.164e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.880e+01 -3.300e-03 -2.294e-03 -1.270e-03 / CHEB/ 5.067e+01 4.576e-04 3.180e-04 1.760e-04 / CHEB/ -2.906e-02 7.884e-04 5.473e-04 3.025e-04 / CHEB/ -3.736e-02 3.666e-04 2.545e-04 1.407e-04 / CHEB/ -2.509e-02 1.015e-04 7.055e-05 3.909e-05 / CHEB/ -1.346e-02 1.053e-05 7.396e-06 4.164e-06 / DUPLICATE
682. CO2(15) + CH2CO(27) ⇔ CO2(213) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.3-17.5-8.9-4.5
log10(k(10 bar)/[mole,m,s]) -43.3-17.5-8.9-4.5
Chebyshev(coeffs=[[-33.81,-0.01991,-0.01371,-0.007474],[37.77,0.01222,0.008358,0.004503],[0.1027,0.0009266,0.0006588,0.0003784],[0.01923,0.0002974,0.0002076,0.0001158],[-0.003957,0.0001597,0.0001108,6.115e-05],[-0.007509,7.437e-05,5.169e-05,2.863e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.381e+01 -1.991e-02 -1.371e-02 -7.474e-03 / CHEB/ 3.777e+01 1.222e-02 8.358e-03 4.503e-03 / CHEB/ 1.027e-01 9.266e-04 6.588e-04 3.784e-04 / CHEB/ 1.923e-02 2.974e-04 2.076e-04 1.158e-04 / CHEB/ -3.957e-03 1.597e-04 1.108e-04 6.115e-05 / CHEB/ -7.509e-03 7.437e-05 5.169e-05 2.863e-05 / DUPLICATE
683. CO2(15) + CH2CO(27) ⇔ CO2(213) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -58.9-24.4-12.9-7.2
log10(k(10 bar)/[mole,m,s]) -58.9-24.4-12.9-7.2
Chebyshev(coeffs=[[-48.34,-0.0104,-0.007202,-0.003965],[50.57,0.00394,0.002719,0.001489],[-0.008135,0.001731,0.001196,0.0006569],[-0.02248,0.0004758,0.0003304,0.0001827],[-0.01856,0.0001168,8.161e-05,4.562e-05],[-0.01253,2.866e-05,2.017e-05,1.14e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.834e+01 -1.040e-02 -7.202e-03 -3.965e-03 / CHEB/ 5.057e+01 3.940e-03 2.719e-03 1.489e-03 / CHEB/ -8.135e-03 1.731e-03 1.196e-03 6.569e-04 / CHEB/ -2.248e-02 4.758e-04 3.304e-04 1.827e-04 / CHEB/ -1.856e-02 1.168e-04 8.161e-05 4.562e-05 / CHEB/ -1.253e-02 2.866e-05 2.017e-05 1.140e-05 / DUPLICATE
684. CO2(213) + CHO2(125) ⇔ CO2(15) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.00
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -88.09
! Library reaction: Unclassified CO2(213)+CHO2(125)=CO2(15)+CHO2(121) 1.810000e+14 0.000 0.000
685. CO2(213) + CHO2(121) ⇔ CO2(15) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17
! Library reaction: Unclassified CO2(213)+CHO2(121)=CO2(15)+CHO2(121) 9.661000e+09 0.617 0.000
686. H(6) + CO2(213) ⇔ OH(8) + CO(14) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.0-0.7-0.7-0.7
log10(k(10 bar)/[mole,m,s]) -1.0-0.7-0.7-0.7
Chebyshev(coeffs=[[5.072,-1.56e-06,-1.086e-06,-6.029e-07],[0.2881,-3.222e-07,-2.242e-07,-1.245e-07],[0.0181,-6.718e-07,-4.676e-07,-2.596e-07],[-0.01079,-3.254e-07,-2.265e-07,-1.257e-07],[-0.008057,-1.77e-07,-1.232e-07,-6.84e-08],[-0.004277,-7.335e-08,-5.106e-08,-2.835e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -79.63
S298 (cal/mol*K) = 2.71
G298 (kcal/mol) = -80.43
! Library reaction: Unclassified H(6)+CO2(213)(+M)=OH(8)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.072e+00 -1.560e-06 -1.086e-06 -6.029e-07 / CHEB/ 2.881e-01 -3.222e-07 -2.242e-07 -1.245e-07 / CHEB/ 1.810e-02 -6.718e-07 -4.676e-07 -2.596e-07 / CHEB/ -1.079e-02 -3.254e-07 -2.265e-07 -1.257e-07 / CHEB/ -8.057e-03 -1.770e-07 -1.232e-07 -6.840e-08 / CHEB/ -4.277e-03 -7.335e-08 -5.106e-08 -2.835e-08 /
687. H(6) + CO2(213) ⇔ CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.4+0.5+0.7+0.8
log10(k(10 bar)/[mole,m,s]) +1.4+1.5+1.7+1.8
Chebyshev(coeffs=[[6.554,2,-1.082e-06,-6.007e-07],[0.1183,-3.119e-07,-2.171e-07,-1.205e-07],[0.1858,-6.635e-07,-4.618e-07,-2.564e-07],[0.08398,-3.192e-07,-2.222e-07,-1.234e-07],[0.02966,-1.728e-07,-1.203e-07,-6.678e-08],[0.002565,-7.068e-08,-4.92e-08,-2.732e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -105.52
S298 (cal/mol*K) = -28.29
G298 (kcal/mol) = -97.09
! Library reaction: Unclassified H(6)+CO2(213)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.554e+00 2.000e+00 -1.082e-06 -6.007e-07 / CHEB/ 1.183e-01 -3.119e-07 -2.171e-07 -1.205e-07 / CHEB/ 1.858e-01 -6.635e-07 -4.618e-07 -2.564e-07 / CHEB/ 8.398e-02 -3.192e-07 -2.222e-07 -1.234e-07 / CHEB/ 2.966e-02 -1.728e-07 -1.203e-07 -6.678e-08 / CHEB/ 2.565e-03 -7.068e-08 -4.920e-08 -2.732e-08 /
688. CO2(213) + HCO(16) ⇔ CO(14) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+7.5+6.9+6.5
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.83
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -87.67
! Library reaction: Unclassified CO2(213)+HCO(16)=CO(14)+CHO2(125) 2.480000e+23 -3.290 0.000
689. CO2(213) + CHO2(125) ⇔ CO2(15) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(3.09112e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17
! Library reaction: Unclassified CO2(213)+CHO2(125)=CO2(15)+CHO2(125) 3.091120e+07 1.757 0.000
690. CO2(213) + CHO2(121) ⇔ CO2(15) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(3.09112e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -117.26
S298 (cal/mol*K) = -10.13
G298 (kcal/mol) = -114.24
! Library reaction: Unclassified CO2(213)+CHO2(121)=CO2(15)+CHO2(125) 3.091120e+07 1.757 0.000
691. OH(8) + CO2(213) ⇔ OH(8) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.3+7.3+6.9+6.2
log10(k(10 bar)/[mole,m,s]) +7.3+7.3+6.8+6.1
Chebyshev(coeffs=[[13.02,-0.07213,-0.03862,-0.01311],[-0.5178,-0.1263,-0.06581,-0.02077],[-0.4254,-0.08848,-0.04248,-0.01022],[-0.3081,-0.04974,-0.01962,-0.0007809],[-0.1955,-0.0206,-0.003669,0.00473],[-0.1069,-0.003625,0.004292,0.006334]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17
! Library reaction: Unclassified OH(8)+CO2(213)(+M)=OH(8)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.302e+01 -7.213e-02 -3.862e-02 -1.311e-02 / CHEB/ -5.178e-01 -1.263e-01 -6.581e-02 -2.077e-02 / CHEB/ -4.254e-01 -8.848e-02 -4.248e-02 -1.022e-02 / CHEB/ -3.081e-01 -4.974e-02 -1.962e-02 -7.809e-04 / CHEB/ -1.955e-01 -2.060e-02 -3.669e-03 4.730e-03 / CHEB/ -1.069e-01 -3.625e-03 4.292e-03 6.334e-03 /
692. CO2(15) + C#CC(199) ⇔ CO2(213) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.4-17.5-9.0-4.7
log10(k(10 bar)/[mole,m,s]) -42.4-17.5-9.0-4.7
Chebyshev(coeffs=[[-32.84,-0.01515,-0.01044,-0.005708],[36.4,0.01271,0.008724,0.004734],[0.2808,0.000557,0.0004076,0.0002444],[0.07159,-1.956e-05,-1.186e-05,-4.97e-06],[0.01917,-8.652e-05,-5.965e-05,-3.26e-05],[0.005575,-4.929e-05,-3.422e-05,-1.892e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C#CC(199)(+M)=CO2(213)+C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.284e+01 -1.515e-02 -1.044e-02 -5.708e-03 / CHEB/ 3.640e+01 1.271e-02 8.724e-03 4.734e-03 / CHEB/ 2.808e-01 5.570e-04 4.076e-04 2.444e-04 / CHEB/ 7.159e-02 -1.956e-05 -1.186e-05 -4.970e-06 / CHEB/ 1.917e-02 -8.652e-05 -5.965e-05 -3.260e-05 / CHEB/ 5.575e-03 -4.929e-05 -3.422e-05 -1.892e-05 / DUPLICATE
693. CO2(15) + C#CC(199) ⇔ CO2(213) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.3-17.3-8.7-4.5
log10(k(10 bar)/[mole,m,s]) -42.3-17.3-8.7-4.5
Chebyshev(coeffs=[[-32.71,-0.02053,-0.01412,-0.007686],[36.5,0.01503,0.01027,0.005529],[0.2921,0.001232,0.0008814,0.0005109],[0.05198,0.0005922,0.0004116,0.000228],[-0.005371,0.0002343,0.0001635,9.109e-05],[-0.01276,6.965e-05,4.894e-05,2.759e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C#CC(199)(+M)=CO2(213)+C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.271e+01 -2.053e-02 -1.412e-02 -7.686e-03 / CHEB/ 3.650e+01 1.503e-02 1.027e-02 5.529e-03 / CHEB/ 2.921e-01 1.232e-03 8.814e-04 5.109e-04 / CHEB/ 5.198e-02 5.922e-04 4.116e-04 2.280e-04 / CHEB/ -5.371e-03 2.343e-04 1.635e-04 9.109e-05 / CHEB/ -1.276e-02 6.965e-05 4.894e-05 2.759e-05 / DUPLICATE
694. CO2(15) + C#CC(199) ⇔ CO2(213) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.9-17.6-8.8-4.4
log10(k(10 bar)/[mole,m,s]) -43.9-17.6-8.8-4.4
Chebyshev(coeffs=[[-34.31,-0.02283,-0.01568,-0.008518],[38.44,0.01625,0.01108,0.005942],[0.1007,0.001156,0.0008357,0.000492],[-0.002668,0.0007489,0.0005186,0.0002856],[-0.02648,0.0003732,0.0002594,0.0001437],[-0.02577,0.0001579,0.0001101,6.131e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C#CC(199)(+M)=CO2(213)+C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.431e+01 -2.283e-02 -1.568e-02 -8.518e-03 / CHEB/ 3.844e+01 1.625e-02 1.108e-02 5.942e-03 / CHEB/ 1.007e-01 1.156e-03 8.357e-04 4.920e-04 / CHEB/ -2.668e-03 7.489e-04 5.186e-04 2.856e-04 / CHEB/ -2.648e-02 3.732e-04 2.594e-04 1.437e-04 / CHEB/ -2.577e-02 1.579e-04 1.101e-04 6.131e-05 / DUPLICATE
695. CO2(15) + C#CC(199) ⇔ CO2(213) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.6-17.8-10.0-6.5
log10(k(10 bar)/[mole,m,s]) -42.6-17.8-10.0-6.5
Chebyshev(coeffs=[[-33.66,-0.01346,-0.00927,-0.005055],[36.13,0.01544,0.01061,0.005762],[-0.4945,-0.001083,-0.000713,-0.0003585],[-0.2873,-0.0007273,-0.0005064,-0.0002813],[-0.1313,-0.000236,-0.000165,-9.23e-05],[-0.05842,-3.003e-05,-2.123e-05,-1.209e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C#CC(199)(+M)=CO2(213)+C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.366e+01 -1.346e-02 -9.270e-03 -5.055e-03 / CHEB/ 3.613e+01 1.544e-02 1.061e-02 5.762e-03 / CHEB/ -4.945e-01 -1.083e-03 -7.130e-04 -3.585e-04 / CHEB/ -2.873e-01 -7.273e-04 -5.064e-04 -2.813e-04 / CHEB/ -1.313e-01 -2.360e-04 -1.650e-04 -9.230e-05 / CHEB/ -5.842e-02 -3.003e-05 -2.123e-05 -1.209e-05 / DUPLICATE
696. OH(8) + CO2(213) ⇔ CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.7+4.9+5.4+5.6
log10(k(10 bar)/[mole,m,s]) +4.7+5.9+6.3+6.4
Chebyshev(coeffs=[[10.07,1.928,-0.0385,-0.01308],[1.323,-0.1258,-0.06558,-0.0207],[0.1852,-0.08808,-0.04228,-0.01016],[-0.03076,-0.04943,-0.01947,-0.0007443],[-0.0671,-0.02038,-0.003567,0.00475],[-0.05494,-0.003485,0.004351,0.00634]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -107.11
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -95.30
! Library reaction: Unclassified OH(8)+CO2(213)(+M)=CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.007e+01 1.928e+00 -3.850e-02 -1.308e-02 / CHEB/ 1.323e+00 -1.258e-01 -6.558e-02 -2.070e-02 / CHEB/ 1.852e-01 -8.808e-02 -4.228e-02 -1.016e-02 / CHEB/ -3.076e-02 -4.943e-02 -1.947e-02 -7.443e-04 / CHEB/ -6.710e-02 -2.038e-02 -3.567e-03 4.750e-03 / CHEB/ -5.494e-02 -3.485e-03 4.351e-03 6.340e-03 /
697. CO2(15) + CH2O2(77) ⇔ CO2(213) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -58.9-25.7-14.4-8.6
log10(k(10 bar)/[mole,m,s]) -58.9-25.7-14.4-8.7
Chebyshev(coeffs=[[-48.21,-0.01792,-0.01233,-0.006716],[48.57,0.01486,0.01016,0.005482],[0.3489,-0.0005645,-0.0003516,-0.0001576],[0.09482,-0.0001438,-0.0001007,-5.644e-05],[0.02011,1.696e-05,1.141e-05,5.968e-06],[0.001967,4.754e-05,3.286e-05,1.803e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=CO2(213)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.821e+01 -1.792e-02 -1.233e-02 -6.716e-03 / CHEB/ 4.857e+01 1.486e-02 1.016e-02 5.482e-03 / CHEB/ 3.489e-01 -5.645e-04 -3.516e-04 -1.576e-04 / CHEB/ 9.482e-02 -1.438e-04 -1.007e-04 -5.644e-05 / CHEB/ 2.011e-02 1.696e-05 1.141e-05 5.968e-06 / CHEB/ 1.967e-03 4.754e-05 3.286e-05 1.803e-05 / DUPLICATE
698. CO2(15) + CH2O2(77) ⇔ CO2(213) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -48.2-20.7-11.3-6.5
log10(k(10 bar)/[mole,m,s]) -48.2-20.7-11.3-6.5
Chebyshev(coeffs=[[-38.33,-0.008858,-0.006128,-0.003369],[40.31,0.008682,0.005992,0.003281],[0.2649,-0.0004868,-0.0003244,-0.0001669],[0.07451,-8.118e-05,-5.736e-05,-3.261e-05],[0.01905,-3.041e-06,-2.235e-06,-1.349e-06],[-0.003871,9.493e-06,6.573e-06,3.619e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=CO2(213)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.833e+01 -8.858e-03 -6.128e-03 -3.369e-03 / CHEB/ 4.031e+01 8.682e-03 5.992e-03 3.281e-03 / CHEB/ 2.649e-01 -4.868e-04 -3.244e-04 -1.669e-04 / CHEB/ 7.451e-02 -8.118e-05 -5.736e-05 -3.261e-05 / CHEB/ 1.905e-02 -3.041e-06 -2.235e-06 -1.349e-06 / CHEB/ -3.871e-03 9.493e-06 6.573e-06 3.619e-06 / DUPLICATE
699. CO2(15) + CH2O2(77) ⇔ CO2(213) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.8-18.3-9.5-5.1
log10(k(10 bar)/[mole,m,s]) -44.9-18.3-9.5-5.1
Chebyshev(coeffs=[[-35.27,-0.02388,-0.01638,-0.00888],[38.82,0.01783,0.01214,0.006501],[0.04575,0.001235,0.0008966,0.0005313],[-0.02011,0.0005776,0.0004018,0.000223],[-0.02198,0.0001697,0.0001195,6.761e-05],[-0.0138,1.924e-05,1.423e-05,8.679e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=CO2(213)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.527e+01 -2.388e-02 -1.638e-02 -8.880e-03 / CHEB/ 3.882e+01 1.783e-02 1.214e-02 6.501e-03 / CHEB/ 4.575e-02 1.235e-03 8.966e-04 5.313e-04 / CHEB/ -2.011e-02 5.776e-04 4.018e-04 2.230e-04 / CHEB/ -2.198e-02 1.697e-04 1.195e-04 6.761e-05 / CHEB/ -1.380e-02 1.924e-05 1.423e-05 8.679e-06 / DUPLICATE
700. CO2(15) + CH2O2(77) ⇔ CO2(213) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -49.0-20.5-11.1-6.4
log10(k(10 bar)/[mole,m,s]) -49.0-20.5-11.1-6.4
Chebyshev(coeffs=[[-39.23,-0.02767,-0.01896,-0.01025],[41.72,0.01921,0.01304,0.006934],[-0.03355,0.0009366,0.0007003,0.0004327],[-0.02452,0.0006019,0.0004161,0.0002285],[-0.01754,0.0003029,0.0002104,0.0001164],[-0.01368,0.0001356,9.453e-05,5.261e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=CO2(213)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.923e+01 -2.767e-02 -1.896e-02 -1.025e-02 / CHEB/ 4.172e+01 1.921e-02 1.304e-02 6.934e-03 / CHEB/ -3.355e-02 9.366e-04 7.003e-04 4.327e-04 / CHEB/ -2.452e-02 6.019e-04 4.161e-04 2.285e-04 / CHEB/ -1.754e-02 3.029e-04 2.104e-04 1.164e-04 / CHEB/ -1.368e-02 1.356e-04 9.453e-05 5.261e-05 / DUPLICATE
701. CO2(15) + C3H4(718) ⇔ CO2(213) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.7-17.4-8.7-4.3
log10(k(10 bar)/[mole,m,s]) -42.8-17.4-8.7-4.3
Chebyshev(coeffs=[[-33.12,-0.01956,-0.01346,-0.007331],[37.06,0.01457,0.009969,0.005374],[0.3085,0.0009454,0.0006832,0.0004021],[0.07241,0.0004775,0.0003316,0.0001835],[0.01021,0.0001772,0.0001238,6.914e-05],[-0.003772,5.836e-05,4.093e-05,2.3e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C3H4(718)(+M)=CO2(213)+C3H4(718)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.312e+01 -1.956e-02 -1.346e-02 -7.331e-03 / CHEB/ 3.706e+01 1.457e-02 9.969e-03 5.374e-03 / CHEB/ 3.085e-01 9.454e-04 6.832e-04 4.021e-04 / CHEB/ 7.241e-02 4.775e-04 3.316e-04 1.835e-04 / CHEB/ 1.021e-02 1.772e-04 1.238e-04 6.914e-05 / CHEB/ -3.772e-03 5.836e-05 4.093e-05 2.300e-05 / DUPLICATE
702. CO2(15) + C3H4(718) ⇔ CO2(213) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.9-16.9-8.7-4.5
log10(k(10 bar)/[mole,m,s]) -40.9-16.9-8.7-4.5
Chebyshev(coeffs=[[-31.52,-0.008542,-0.005914,-0.003256],[35.18,0.007037,0.004861,0.002666],[0.2428,0.0004663,0.0003298,0.0001879],[0.05069,3.49e-05,2.503e-05,1.457e-05],[0.01707,-2.454e-05,-1.686e-05,-9.158e-06],[-0.008055,-9.48e-06,-6.59e-06,-3.651e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C3H4(718)(+M)=CO2(213)+C3H4(718)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.152e+01 -8.542e-03 -5.914e-03 -3.256e-03 / CHEB/ 3.518e+01 7.037e-03 4.861e-03 2.666e-03 / CHEB/ 2.428e-01 4.663e-04 3.298e-04 1.879e-04 / CHEB/ 5.069e-02 3.490e-05 2.503e-05 1.457e-05 / CHEB/ 1.707e-02 -2.454e-05 -1.686e-05 -9.158e-06 / CHEB/ -8.055e-03 -9.480e-06 -6.590e-06 -3.651e-06 / DUPLICATE
703. CO2(15) + C3H4(718) ⇔ CO2(213) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -41.5-16.6-8.2-4.0
log10(k(10 bar)/[mole,m,s]) -41.5-16.6-8.2-4.0
Chebyshev(coeffs=[[-32.08,-0.003801,-0.002641,-0.001462],[36.48,-0.0003071,-0.0002128,-0.0001173],[0.1301,0.0004483,0.0003111,0.0001719],[0.03988,0.0003228,0.000224,0.0001237],[-0.001363,0.0001789,0.0001242,6.859e-05],[-0.01154,9.506e-05,6.601e-05,3.65e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C3H4(718)(+M)=CO2(213)+C3H4(718)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.208e+01 -3.801e-03 -2.641e-03 -1.462e-03 / CHEB/ 3.648e+01 -3.071e-04 -2.128e-04 -1.173e-04 / CHEB/ 1.301e-01 4.483e-04 3.111e-04 1.719e-04 / CHEB/ 3.988e-02 3.228e-04 2.240e-04 1.237e-04 / CHEB/ -1.363e-03 1.789e-04 1.242e-04 6.859e-05 / CHEB/ -1.154e-02 9.506e-05 6.601e-05 3.650e-05 / DUPLICATE
704. CO2(15) + C3H4(718) ⇔ CO2(213) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.6-16.2-8.0-3.9
log10(k(10 bar)/[mole,m,s]) -40.6-16.2-8.0-3.9
Chebyshev(coeffs=[[-31.26,-0.0194,-0.01336,-0.007284],[35.73,0.01304,0.008919,0.004809],[0.09078,0.0007916,0.00057,0.0003338],[0.02842,0.0002863,0.0001995,0.000111],[0.004685,0.0001137,7.927e-05,4.412e-05],[-0.003949,4.979e-05,3.472e-05,1.934e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C3H4(718)(+M)=CO2(213)+C3H4(718)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.126e+01 -1.940e-02 -1.336e-02 -7.284e-03 / CHEB/ 3.573e+01 1.304e-02 8.919e-03 4.809e-03 / CHEB/ 9.078e-02 7.916e-04 5.700e-04 3.338e-04 / CHEB/ 2.842e-02 2.863e-04 1.995e-04 1.110e-04 / CHEB/ 4.685e-03 1.137e-04 7.927e-05 4.412e-05 / CHEB/ -3.949e-03 4.979e-05 3.472e-05 1.934e-05 / DUPLICATE
705. CO2(15) + HCO(16) ⇔ CO2(213) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.2-13.4-5.8-2.0
log10(k(10 bar)/[mole,m,s]) -36.2-13.4-5.8-2.1
Chebyshev(coeffs=[[-27.2,-0.04929,-0.03332,-0.0176],[33.45,0.03201,0.02113,0.01069],[-0.03365,-0.01137,-0.007339,-0.003555],[-0.01889,0.003539,0.002267,0.001082],[-0.01503,0.004878,0.003329,0.001786],[-0.009315,0.00355,0.00241,0.001282]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+HCO(16)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.720e+01 -4.929e-02 -3.332e-02 -1.760e-02 / CHEB/ 3.345e+01 3.201e-02 2.113e-02 1.069e-02 / CHEB/ -3.365e-02 -1.137e-02 -7.339e-03 -3.555e-03 / CHEB/ -1.889e-02 3.539e-03 2.267e-03 1.082e-03 / CHEB/ -1.503e-02 4.878e-03 3.329e-03 1.786e-03 / CHEB/ -9.315e-03 3.550e-03 2.410e-03 1.282e-03 / DUPLICATE
706. HO2(12) + CHO3(309) ⇔ O2(2) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+5.8+5.7+5.6
Arrhenius(A=(4.8972e+14,'cm^3/(mol*s)'), n=-0.947, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.99
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -58.86
! Library reaction: Unclassified HO2(12)+CHO3(309)=O2(2)+CH2O3(747) 4.897200e+14 -0.947 0.000
707. CO2(213) ⇔ CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.6+9.5+9.4+9.4
log10(k(10 bar)/[mole,m,s]) +10.0+9.9+9.9+9.9
Chebyshev(coeffs=[[9.237,1.077,-0.3379,-0.01303],[-0.1708,0.1842,0.01262,-0.03173],[-0.03722,0.03401,0.008752,-0.005176],[-0.01214,0.01048,0.003057,-0.001321],[-0.004568,0.003801,0.00118,-0.0004184],[-0.001848,0.001494,0.0004856,-0.000146]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17
! Library reaction: Unclassified CO2(213)(+M)=CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.237e+00 1.077e+00 -3.379e-01 -1.303e-02 / CHEB/ -1.708e-01 1.842e-01 1.262e-02 -3.173e-02 / CHEB/ -3.722e-02 3.401e-02 8.752e-03 -5.176e-03 / CHEB/ -1.214e-02 1.048e-02 3.057e-03 -1.321e-03 / CHEB/ -4.568e-03 3.801e-03 1.180e-03 -4.184e-04 / CHEB/ -1.848e-03 1.494e-03 4.856e-04 -1.460e-04 /
708. CH2O2(77) + CH3(18) ⇔ CHO2(125) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+4.9+6.1+6.9
Arrhenius(A=(0.00418274,'cm^3/(mol*s)'), n=4.775, Ea=(4.718,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = -5.39
! Library reaction: Unclassified CH2O2(77)+CH3(18)=CHO2(125)+CH4(1) 4.182740e-03 4.775 4.718
709. H2O2(13) + CHO2(121) ⇔ HO2(12) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+1.9+3.4+4.2
Arrhenius(A=(11247.8,'cm^3/(mol*s)'), n=2.344, Ea=(14.391,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.84
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = -24.19
! Library reaction: Unclassified H2O2(13)+CHO2(121)=HO2(12)+CH2O2(77) 1.124776e+04 2.344 14.391
710. H2O2(13) + CHO2(125) ⇔ HO2(12) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+4.0+5.0+5.7
Arrhenius(A=(9.36826e-05,'cm^3/(mol*s)'), n=4.865, Ea=(2.586,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -11.71
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -11.12
! Library reaction: Unclassified H2O2(13)+CHO2(125)=HO2(12)+CH2O2(77) 9.368260e-05 4.865 2.586
711. CO(14) + CO2(213) ⇔ C2O3(1082) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.2+3.5+3.7+3.9
log10(k(10 bar)/[mole,m,s]) +2.3+4.0+4.5+4.7
Chebyshev(coeffs=[[8.014,0.7719,-0.143,0.005023],[2.047,0.7686,-0.01847,-0.032],[-0.1505,0.2215,0.04445,-0.007326],[-0.01941,0.01023,0.02294,0.005237],[0.02552,-0.02086,0.001298,0.003448],[0.02051,-0.006849,-0.003572,-9.367e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -21.35
S298 (cal/mol*K) = -32.57
G298 (kcal/mol) = -11.64
! Library reaction: Unclassified CO(14)+CO2(213)(+M)=C2O3(1082)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.014e+00 7.719e-01 -1.430e-01 5.023e-03 / CHEB/ 2.047e+00 7.686e-01 -1.847e-02 -3.200e-02 / CHEB/ -1.505e-01 2.215e-01 4.445e-02 -7.326e-03 / CHEB/ -1.941e-02 1.023e-02 2.294e-02 5.237e-03 / CHEB/ 2.552e-02 -2.086e-02 1.298e-03 3.448e-03 / CHEB/ 2.051e-02 -6.849e-03 -3.572e-03 -9.367e-05 /
714. H(6) + C#CC(199) ⇔ C3H5(202) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.6+5.6+5.6+5.3
log10(k(10 bar)/[mole,m,s]) +2.9+5.5+6.0+5.9
Chebyshev(coeffs=[[9.325,-0.4913,-0.2123,0.01125],[2.439,1.519,0.008145,-0.03312],[-0.4033,0.4685,0.06109,0.002904],[-0.3143,0.08987,0.02238,0.0026],[-0.1422,-0.002522,0.006629,-0.001278],[-0.04485,-0.01468,0.002305,0.0001661]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -55.80
S298 (cal/mol*K) = -24.87
G298 (kcal/mol) = -48.39
! Library reaction: Unclassified H(6)+C#CC(199)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.325e+00 -4.913e-01 -2.123e-01 1.125e-02 / CHEB/ 2.439e+00 1.519e+00 8.145e-03 -3.312e-02 / CHEB/ -4.033e-01 4.685e-01 6.109e-02 2.904e-03 / CHEB/ -3.143e-01 8.987e-02 2.238e-02 2.600e-03 / CHEB/ -1.422e-01 -2.522e-03 6.629e-03 -1.278e-03 / CHEB/ -4.485e-02 -1.468e-02 2.305e-03 1.661e-04 / DUPLICATE
717. CH2(T)(17) + C3H5(202) ⇔ CH3(18) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+5.9+6.0+6.1
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(1.768,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.01
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -53.27
! Library reaction: Unclassified CH2(T)(17)+C3H5(202)=CH3(18)+C3H4(718) 1.810000e+12 0.000 1.768
719. HCO(16) + C3H5(202) ⇔ CH2O(19) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -31.71
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -30.66
! Library reaction: Unclassified HCO(16)+C3H5(202)=CH2O(19)+C3H4(718) 9.661000e+09 0.617 0.000
720. C2H3(28) + C3H5(202) ⇔ C2H4(29) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+5.1+5.5+5.7
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -52.17
! Library reaction: Unclassified C2H3(28)+C3H5(202)=C2H4(29)+C3H4(718) 2.410000e+12 0.000 6.000
721. C2H(21) + C3H5(202) ⇔ C2H2(22) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.9+6.1+6.1
Arrhenius(A=(3.27848e+10,'cm^3/(mol*s)'), n=0.506, Ea=(0.42,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.74
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -75.20
! Library reaction: Unclassified C2H(21)+C3H5(202)=C2H2(22)+C3H4(718) 3.278480e+10 0.506 0.420
723. C2H5(31) + C3H5(202) ⇔ C2H6(30) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+4.7+5.1+5.3
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -44.16
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = -42.53
! Library reaction: Unclassified C2H5(31)+C3H5(202)=C2H6(30)+C3H4(718) 9.640000e+11 0.000 6.000
724. HO2(12) + C3H5(202) ⇔ H2O2(13) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+4.9+5.0+5.0
Arrhenius(A=(1.75342e+11,'cm^3/(mol*s)'), n=-0.028, Ea=(1.376,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -30.93
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -30.66
! Library reaction: Unclassified HO2(12)+C3H5(202)=H2O2(13)+C3H4(718) 1.753420e+11 -0.028 1.376
725. C3H3(635) + C3H5(202) ⇔ C#CC(199) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.8+4.2+4.4
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)'), n=0, Ea=(5.011,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -35.43
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -34.28
! Library reaction: Unclassified C3H3(635)+C3H5(202)=C#CC(199)+C3H4(718) 8.430000e+10 0.000 5.011
726. C3H3(635) + C3H5(202) ⇔ C3H4(718) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+3.8+4.2+4.4
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)'), n=0, Ea=(5.201,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -34.64
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -33.60
! Library reaction: Unclassified C3H3(635)+C3H5(202)=C3H4(718)+C3H4(718) 8.430000e+10 0.000 5.201
727. HCCO(20) + C3H5(202) ⇔ CH2CO(27) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.4+4.6+4.7
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)'), n=0, Ea=(2.259,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -49.74
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -49.44
! Library reaction: Unclassified HCCO(20)+C3H5(202)=CH2CO(27)+C3H4(718) 8.430000e+10 0.000 2.259
729. O(7) + C3H5(202) ⇔ OH(8) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.3
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1.413,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -46.22
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = -47.19
! Library reaction: Unclassified O(7)+C3H5(202)=OH(8)+C3H4(718) 3.000000e+13 0.000 1.413
730. H(6) + C3H4(718) ⇔ C3H5(202) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.8+6.8+6.7+6.3
log10(k(10 bar)/[mole,m,s]) +5.8+6.9+7.1+6.9
Chebyshev(coeffs=[[11.72,0.3592,-0.05125,0.00148],[0.874,0.6156,-0.07219,-0.002645],[-0.3522,0.3891,-0.01619,-0.008996],[-0.2537,0.1762,0.01823,-0.007034],[-0.1315,0.04691,0.02138,-0.0007783],[-0.05278,-0.005361,0.01045,0.002919]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -56.59
S298 (cal/mol*K) = -25.21
G298 (kcal/mol) = -49.08
! Library reaction: Unclassified H(6)+C3H4(718)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.172e+01 3.592e-01 -5.125e-02 1.480e-03 / CHEB/ 8.740e-01 6.156e-01 -7.219e-02 -2.645e-03 / CHEB/ -3.522e-01 3.891e-01 -1.619e-02 -8.996e-03 / CHEB/ -2.537e-01 1.762e-01 1.823e-02 -7.034e-03 / CHEB/ -1.315e-01 4.691e-02 2.138e-02 -7.783e-04 / CHEB/ -5.278e-02 -5.361e-03 1.045e-02 2.919e-03 / DUPLICATE
731. CHO2(121) + C3H5(202) ⇔ CH2O2(77) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.3
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.77
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -54.85
! Library reaction: Unclassified CHO2(121)+C3H5(202)=CH2O2(77)+C3H4(718) 2.175480e+10 0.590 0.000
732. CHO2(125) + C3H5(202) ⇔ CH2O2(77) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -42.64
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -41.78
! Library reaction: Unclassified CHO2(125)+C3H5(202)=CH2O2(77)+C3H4(718) 9.661000e+09 0.617 0.000
733. CH3(18) + C2H2(22) ⇔ CH2(T)(17) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.6-9.0-3.4-0.6
log10(k(10 bar)/[mole,m,s]) -25.7-9.0-3.4-0.6
Chebyshev(coeffs=[[-17.45,-0.06099,-0.04054,-0.02078],[24.49,0.06706,0.04403,0.02206],[-0.00889,-0.002454,-0.0009858,9.726e-05],[-0.00402,-0.004014,-0.002728,-0.001453],[-0.003487,-0.001273,-0.0009156,-0.0005347],[-0.006313,4.932e-05,8.617e-06,-1.863e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 74.84
S298 (cal/mol*K) = 8.10
G298 (kcal/mol) = 72.43
! Library reaction: Unclassified CH3(18)+C2H2(22)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.745e+01 -6.099e-02 -4.054e-02 -2.078e-02 / CHEB/ 2.449e+01 6.706e-02 4.403e-02 2.206e-02 / CHEB/ -8.890e-03 -2.454e-03 -9.858e-04 9.726e-05 / CHEB/ -4.020e-03 -4.014e-03 -2.728e-03 -1.453e-03 / CHEB/ -3.487e-03 -1.273e-03 -9.156e-04 -5.347e-04 / CHEB/ -6.313e-03 4.932e-05 8.617e-06 -1.863e-05 /
735. H(6) + C#CC(199) ⇔ CH2(T)(17) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -19.9-5.1-0.3+2.1
log10(k(10 bar)/[mole,m,s]) -19.9-5.1-0.3+2.1
Chebyshev(coeffs=[[-12.04,-0.0601,-0.03994,-0.02047],[21.73,0.06643,0.04361,0.02184],[-0.1294,-0.002579,-0.001069,5.398e-05],[-0.05087,-0.004026,-0.002739,-0.00146],[-0.01589,-0.001253,-0.0009027,-0.0005288],[-0.005682,6.516e-05,1.969e-05,-1.245e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 68.05
S298 (cal/mol*K) = 16.07
G298 (kcal/mol) = 63.26
! Library reaction: Unclassified H(6)+C#CC(199)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.204e+01 -6.010e-02 -3.994e-02 -2.047e-02 / CHEB/ 2.173e+01 6.643e-02 4.361e-02 2.184e-02 / CHEB/ -1.294e-01 -2.579e-03 -1.069e-03 5.398e-05 / CHEB/ -5.087e-02 -4.026e-03 -2.739e-03 -1.460e-03 / CHEB/ -1.589e-02 -1.253e-03 -9.027e-04 -5.288e-04 / CHEB/ -5.682e-03 6.516e-05 1.969e-05 -1.245e-05 /
736. C3H5(202) ⇔ CH2(T)(17) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.7-12.5-4.2-0.2
log10(k(10 bar)/[mole,m,s]) -37.7-11.5-3.2+0.8
Chebyshev(coeffs=[[-35.61,1.94,-0.03986,-0.02037],[38.49,0.06475,0.04238,0.02111],[-0.4876,-0.001967,-0.0006585,0.000268],[-0.1972,-0.003549,-0.002402,-0.001269],[-0.05928,-0.001157,-0.0008314,-0.000485],[-0.007105,-1.168e-05,-3.315e-05,-4.116e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 123.86
S298 (cal/mol*K) = 40.94
G298 (kcal/mol) = 111.66
! Library reaction: Unclassified C3H5(202)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.561e+01 1.940e+00 -3.986e-02 -2.037e-02 / CHEB/ 3.849e+01 6.475e-02 4.238e-02 2.111e-02 / CHEB/ -4.876e-01 -1.967e-03 -6.585e-04 2.680e-04 / CHEB/ -1.972e-01 -3.549e-03 -2.402e-03 -1.269e-03 / CHEB/ -5.928e-02 -1.157e-03 -8.314e-04 -4.850e-04 / CHEB/ -7.105e-03 -1.168e-05 -3.315e-05 -4.116e-05 /
737. CO2(15) + CO2(15) ⇔ O(7) + C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -91.8-40.9-23.8-15.2
log10(k(10 bar)/[mole,m,s]) -91.8-40.9-23.8-15.2
Chebyshev(coeffs=[[-78.85,-0.007914,-0.005485,-0.003024],[74.54,0.004811,0.003326,0.001826],[0.199,0.0003774,0.0002648,0.000149],[0.03068,0.000173,0.0001202,6.662e-05],[-0.002255,6.536e-05,4.55e-05,2.526e-05],[-0.005275,2.236e-05,1.558e-05,8.669e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 229.60
S298 (cal/mol*K) = 11.48
G298 (kcal/mol) = 226.18
! Library reaction: Unclassified CO2(15)+CO2(15)(+M)=O(7)+C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.885e+01 -7.914e-03 -5.485e-03 -3.024e-03 / CHEB/ 7.454e+01 4.811e-03 3.326e-03 1.826e-03 / CHEB/ 1.990e-01 3.774e-04 2.648e-04 1.490e-04 / CHEB/ 3.068e-02 1.730e-04 1.202e-04 6.662e-05 / CHEB/ -2.255e-03 6.536e-05 4.550e-05 2.526e-05 / CHEB/ -5.275e-03 2.236e-05 1.558e-05 8.669e-06 /
738. CO2(15) + CH2CO(27) ⇔ CH2(T)(17) + C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -69.2-29.4-16.1-9.5
log10(k(10 bar)/[mole,m,s]) -69.3-29.4-16.1-9.5
Chebyshev(coeffs=[[-57.91,-0.01527,-0.01054,-0.005767],[58.42,0.01098,0.007537,0.00409],[0.02862,0.000495,0.0003602,0.0002143],[-0.01074,0.0002865,0.0001988,0.0001098],[-0.01418,0.0001105,7.702e-05,4.287e-05],[-0.01007,3.944e-05,2.755e-05,1.539e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 181.16
S298 (cal/mol*K) = 10.63
G298 (kcal/mol) = 177.99
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CH2(T)(17)+C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.791e+01 -1.527e-02 -1.054e-02 -5.767e-03 / CHEB/ 5.842e+01 1.098e-02 7.537e-03 4.090e-03 / CHEB/ 2.862e-02 4.950e-04 3.602e-04 2.143e-04 / CHEB/ -1.074e-02 2.865e-04 1.988e-04 1.098e-04 / CHEB/ -1.418e-02 1.105e-04 7.702e-05 4.287e-05 / CHEB/ -1.007e-02 3.944e-05 2.755e-05 1.539e-05 /
739. CO2(15) + HCO(16) ⇔ H(6) + C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.3-19.7-11.3-7.2
log10(k(10 bar)/[mole,m,s]) -45.3-19.8-11.3-7.2
Chebyshev(coeffs=[[-35.96,-0.04249,-0.02884,-0.01535],[37.4,0.02732,0.01819,0.009344],[-0.108,-0.008881,-0.005782,-0.002849],[-0.04603,0.003096,0.002019,0.0009988],[-0.0248,0.004301,0.002937,0.001578],[-0.01247,0.003045,0.002073,0.001109]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 117.98
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = 118.60
! Library reaction: Unclassified CO2(15)+HCO(16)(+M)=H(6)+C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.596e+01 -4.249e-02 -2.884e-02 -1.535e-02 / CHEB/ 3.740e+01 2.732e-02 1.819e-02 9.344e-03 / CHEB/ -1.080e-01 -8.881e-03 -5.782e-03 -2.849e-03 / CHEB/ -4.603e-02 3.096e-03 2.019e-03 9.988e-04 / CHEB/ -2.480e-02 4.301e-03 2.937e-03 1.578e-03 / CHEB/ -1.247e-02 3.045e-03 2.073e-03 1.109e-03 /
740. C2O3(290) ⇔ CO(14) + CO2(213) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.8+9.3+9.5+9.5
log10(k(10 bar)/[mole,m,s]) +8.0+10.0+10.3+10.4
Chebyshev(coeffs=[[7.59,0.927,-0.1524,0.0009031],[2.178,0.8412,0.01414,-0.03549],[-0.2431,0.1832,0.06093,-0.001709],[-0.143,-0.03047,0.02069,0.008816],[-0.04221,-0.03844,-0.004061,0.003454],[-0.0004054,-0.01049,-0.005763,-0.0008401]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 1.84
S298 (cal/mol*K) = 33.06
G298 (kcal/mol) = -8.02
! Library reaction: Unclassified C2O3(290)(+M)=CO(14)+CO2(213)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.590e+00 9.270e-01 -1.524e-01 9.031e-04 / CHEB/ 2.178e+00 8.412e-01 1.414e-02 -3.549e-02 / CHEB/ -2.431e-01 1.832e-01 6.093e-02 -1.709e-03 / CHEB/ -1.430e-01 -3.047e-02 2.069e-02 8.816e-03 / CHEB/ -4.221e-02 -3.844e-02 -4.061e-03 3.454e-03 / CHEB/ -4.054e-04 -1.049e-02 -5.763e-03 -8.401e-04 /
741. C2O3(290) ⇔ C2O3(1082) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.9+9.5+8.9+8.4
log10(k(10 bar)/[mole,m,s]) +10.9+10.6+10.2+9.9
Chebyshev(coeffs=[[9.542,2.241,-0.00375,-0.01005],[-0.7909,0.4116,0.0001079,-0.01752],[-0.4021,0.2556,0.01139,-0.01077],[-0.1881,0.1154,0.01234,-0.003549],[-0.07416,0.03816,0.005131,0.00031],[-0.02249,0.0109,-0.0009839,0.0006395]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = -19.66
! Library reaction: Unclassified C2O3(290)(+M)=C2O3(1082)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.542e+00 2.241e+00 -3.750e-03 -1.005e-02 / CHEB/ -7.909e-01 4.116e-01 1.079e-04 -1.752e-02 / CHEB/ -4.021e-01 2.556e-01 1.139e-02 -1.077e-02 / CHEB/ -1.881e-01 1.154e-01 1.234e-02 -3.549e-03 / CHEB/ -7.416e-02 3.816e-02 5.131e-03 3.100e-04 / CHEB/ -2.249e-02 1.090e-02 -9.839e-04 6.395e-04 /
744. OH(8) + C3H5(167) ⇔ H2O(3) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.43
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -85.01
! Library reaction: Unclassified OH(8)+C3H5(167)=H2O(3)+C#CC(199) 5.000000e+12 -0.000 0.000
745. CH2(T)(17) + C3H5(167) ⇔ CH3(18) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -78.27
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -76.43
! Library reaction: Unclassified CH2(T)(17)+C3H5(167)=CH3(18)+C#CC(199) 1.810000e+12 0.000 0.000
746. O2(2) + C3H5(167) ⇔ HO2(12) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.4+5.4+5.3
Arrhenius(A=(5.2e+15,'cm^3/(mol*s)'), n=-1.26, Ea=(2.475,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.83
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = -16.78
! Library reaction: Unclassified O2(2)+C3H5(167)=HO2(12)+C#CC(199) 5.200000e+15 -1.260 2.475
748. HCO(16) + C3H5(167) ⇔ CH2O(19) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.6224e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.97
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -53.82
! Library reaction: Unclassified HCO(16)+C3H5(167)=CH2O(19)+C#CC(199) 2.622400e+10 0.521 0.000
749. C2H3(28) + C3H5(167) ⇔ C2H4(29) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -78.10
S298 (cal/mol*K) = -9.32
G298 (kcal/mol) = -75.33
! Library reaction: Unclassified C2H3(28)+C3H5(167)=C2H4(29)+C#CC(199) 2.558520e+10 0.526 0.000
750. C2H5(31) + C3H5(167) ⇔ C2H6(30) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.8697e+12,'cm^3/(mol*s)'), n=-0.032, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.42
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -65.68
! Library reaction: Unclassified C2H5(31)+C3H5(167)=C2H6(30)+C#CC(199) 1.869700e+12 -0.032 0.000
751. C2H(21) + C3H5(167) ⇔ C2H2(22) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.76044e+10,'cm^3/(mol*s)'), n=0.516, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -101.00
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -98.36
! Library reaction: Unclassified C2H(21)+C3H5(167)=C2H2(22)+C#CC(199) 2.760440e+10 0.516 0.000
752. HCCO(20) + C3H5(167) ⇔ CH2CO(27) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -73.99
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -72.60
! Library reaction: Unclassified HCCO(20)+C3H5(167)=CH2CO(27)+C#CC(199) 2.558520e+10 0.526 0.000
753. C3H3(635) + C3H5(167) ⇔ C#CC(199) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(2.41088e+12,'cm^3/(mol*s)'), n=-0.063, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -57.44
! Library reaction: Unclassified C3H3(635)+C3H5(167)=C#CC(199)+C#CC(199) 2.410880e+12 -0.063 0.000
754. HO2(12) + C3H5(167) ⇔ H2O2(13) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.18
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -53.81
! Library reaction: Unclassified HO2(12)+C3H5(167)=H2O2(13)+C#CC(199) 1.087740e+10 0.590 0.000
756. O(7) + C3H5(167) ⇔ OH(8) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.9+7.1+7.2
Arrhenius(A=(5.52251e+09,'cm^3/(mol*s)'), n=1.067, Ea=(0.325,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.47
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -70.35
! Library reaction: Unclassified O(7)+C3H5(167)=OH(8)+C#CC(199) 5.522510e+09 1.067 0.325
757. H(6) + C#CC(199) ⇔ C3H5(167) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.6+5.5+5.0+4.7
log10(k(10 bar)/[mole,m,s]) +5.8+6.3+5.9+5.7
Chebyshev(coeffs=[[10.92,0.9555,-0.1483,0.01555],[0.2299,0.9531,0.03205,-0.03862],[-0.5152,0.1709,0.1003,-0.001814],[-0.1563,-0.05176,0.02439,0.01683],[-0.005862,-0.04869,-0.01287,0.005877],[0.03023,-0.01496,-0.01149,-0.002131]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -32.34
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -25.92
! Library reaction: Unclassified H(6)+C#CC(199)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.092e+01 9.555e-01 -1.483e-01 1.555e-02 / CHEB/ 2.299e-01 9.531e-01 3.205e-02 -3.862e-02 / CHEB/ -5.152e-01 1.709e-01 1.003e-01 -1.814e-03 / CHEB/ -1.563e-01 -5.176e-02 2.439e-02 1.683e-02 / CHEB/ -5.862e-03 -4.869e-02 -1.287e-02 5.877e-03 / CHEB/ 3.023e-02 -1.496e-02 -1.149e-02 -2.131e-03 / DUPLICATE
758. CHO2(121) + C3H5(167) ⇔ CH2O2(77) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.3
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.03
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -78.01
! Library reaction: Unclassified CHO2(121)+C3H5(167)=CH2O2(77)+C#CC(199) 2.175480e+10 0.590 0.000
759. CHO2(125) + C3H5(167) ⇔ CH2O2(77) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.6224e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.90
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -64.93
! Library reaction: Unclassified CHO2(125)+C3H5(167)=CH2O2(77)+C#CC(199) 2.622400e+10 0.521 0.000
760. C3H3(635) + C3H5(167) ⇔ C#CC(199) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -56.76
! Library reaction: Unclassified C3H3(635)+C3H5(167)=C#CC(199)+C3H4(718) 2.558520e+10 0.526 0.000
762. H(6) + C3H4(718) ⇔ C3H5(167) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+5.4+6.4+6.8
log10(k(10 bar)/[mole,m,s]) +1.1+4.9+6.2+6.8
Chebyshev(coeffs=[[8.789,-1.347,-0.07967,0.003931],[4.059,0.9728,-0.05915,-0.01249],[0.314,0.4032,0.05424,-0.01627],[-0.074,0.04693,0.06169,0.001739],[-0.05544,-0.05724,0.01983,0.01037],[-0.01537,-0.04784,-0.006976,0.005722]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -33.12
S298 (cal/mol*K) = -21.88
G298 (kcal/mol) = -26.60
! Library reaction: Unclassified H(6)+C3H4(718)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.789e+00 -1.347e+00 -7.967e-02 3.931e-03 / CHEB/ 4.059e+00 9.728e-01 -5.915e-02 -1.249e-02 / CHEB/ 3.140e-01 4.032e-01 5.424e-02 -1.627e-02 / CHEB/ -7.400e-02 4.693e-02 6.169e-02 1.739e-03 / CHEB/ -5.544e-02 -5.724e-02 1.983e-02 1.037e-02 / CHEB/ -1.537e-02 -4.784e-02 -6.976e-03 5.722e-03 / DUPLICATE
764. H(6) + C3H4(718) ⇔ CH2(S)(24) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -25.3-8.8-3.5-0.9
log10(k(10 bar)/[mole,m,s]) -25.3-8.8-3.5-0.9
Chebyshev(coeffs=[[-17.27,-0.029,-0.01962,-0.01038],[24.15,0.03234,0.02171,0.01134],[-0.1858,-0.001883,-0.00108,-0.0003916],[-0.0812,-0.00184,-0.00127,-0.0006954],[-0.03664,-0.000554,-0.000394,-0.0002264],[-0.01934,1.19e-05,1.933e-06,-4.721e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 76.25
S298 (cal/mol*K) = 14.28
G298 (kcal/mol) = 71.99
! Library reaction: Unclassified H(6)+C3H4(718)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.727e+01 -2.900e-02 -1.962e-02 -1.038e-02 / CHEB/ 2.415e+01 3.234e-02 2.171e-02 1.134e-02 / CHEB/ -1.858e-01 -1.883e-03 -1.080e-03 -3.916e-04 / CHEB/ -8.120e-02 -1.840e-03 -1.270e-03 -6.954e-04 / CHEB/ -3.664e-02 -5.540e-04 -3.940e-04 -2.264e-04 / CHEB/ -1.934e-02 1.190e-05 1.933e-06 -4.721e-06 /
765. C3H5(202) ⇔ CH2(S)(24) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.7-17.6-8.7-4.5
log10(k(10 bar)/[mole,m,s]) -44.7-16.6-7.7-3.5
Chebyshev(coeffs=[[-42.36,1.965,-0.02391,-0.01273],[41.18,0.03767,0.02539,0.01334],[-0.5423,-0.001512,-0.0008217,-0.0002478],[-0.2144,-0.001895,-0.001307,-0.0007139],[-0.06914,-0.0006687,-0.0004725,-0.0002687],[-0.01561,-6.508e-05,-5.156e-05,-3.434e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 132.84
S298 (cal/mol*K) = 39.50
G298 (kcal/mol) = 121.07
! Library reaction: Unclassified C3H5(202)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.236e+01 1.965e+00 -2.391e-02 -1.273e-02 / CHEB/ 4.118e+01 3.767e-02 2.539e-02 1.334e-02 / CHEB/ -5.423e-01 -1.512e-03 -8.217e-04 -2.478e-04 / CHEB/ -2.144e-01 -1.895e-03 -1.307e-03 -7.139e-04 / CHEB/ -6.914e-02 -6.687e-04 -4.725e-04 -2.687e-04 / CHEB/ -1.561e-02 -6.508e-05 -5.156e-05 -3.434e-05 /
766. C3H5(167) ⇔ CH2(S)(24) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.6-12.6-5.2-1.5
log10(k(10 bar)/[mole,m,s]) -34.6-11.6-4.2-0.5
Chebyshev(coeffs=[[-32.81,1.999,-0.000964,-0.000534],[33.91,0.001212,0.0008418,0.0004659],[-0.3375,3.309e-05,2.329e-05,1.316e-05],[-0.08245,-0.0001065,-7.403e-05,-4.098e-05],[0.007144,-6.486e-05,-4.513e-05,-2.505e-05],[0.01874,-1.432e-05,-9.996e-06,-5.573e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 109.37
S298 (cal/mol*K) = 36.16
G298 (kcal/mol) = 98.60
! Library reaction: Unclassified C3H5(167)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.281e+01 1.999e+00 -9.640e-04 -5.340e-04 / CHEB/ 3.391e+01 1.212e-03 8.418e-04 4.659e-04 / CHEB/ -3.375e-01 3.309e-05 2.329e-05 1.316e-05 / CHEB/ -8.245e-02 -1.065e-04 -7.403e-05 -4.098e-05 / CHEB/ 7.144e-03 -6.486e-05 -4.513e-05 -2.505e-05 / CHEB/ 1.874e-02 -1.432e-05 -9.996e-06 -5.573e-06 /
767. C3H3(983) ⇔ C3H3(635) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.1+7.5+8.5+8.9
log10(k(10 bar)/[mole,m,s]) +4.2+8.0+9.1+9.6
Chebyshev(coeffs=[[4.255,0.6638,-0.1316,0.006415],[4.968,0.8388,-0.08123,-0.02885],[-0.2026,0.2755,0.03467,-0.01802],[-0.07306,0.03192,0.02855,0.003499],[-0.01532,-0.00598,0.001177,0.005916],[-0.005893,0.004488,-0.00721,0.001292]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -37.99
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = -37.81
! Library reaction: Unclassified C3H3(983)(+M)=C3H3(635)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.255e+00 6.638e-01 -1.316e-01 6.415e-03 / CHEB/ 4.968e+00 8.388e-01 -8.123e-02 -2.885e-02 / CHEB/ -2.026e-01 2.755e-01 3.467e-02 -1.802e-02 / CHEB/ -7.306e-02 3.192e-02 2.855e-02 3.499e-03 / CHEB/ -1.532e-02 -5.980e-03 1.177e-03 5.916e-03 / CHEB/ -5.893e-03 4.488e-03 -7.210e-03 1.292e-03 /
768. C3H5(167) ⇔ CH2(T)(17) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.9-10.6-3.7-0.2
log10(k(10 bar)/[mole,m,s]) -30.9-9.6-2.7+0.8
Chebyshev(coeffs=[[-29.32,1.938,-0.04125,-0.02114],[31.43,0.06703,0.04397,0.022],[-0.2543,-0.002049,-0.0007122,0.0002414],[-0.04792,-0.003818,-0.002589,-0.001373],[0.01877,-0.001276,-0.0009146,-0.0005318],[0.01898,-1.348e-05,-3.473e-05,-4.235e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 100.39
S298 (cal/mol*K) = 37.60
G298 (kcal/mol) = 89.18
! Library reaction: Unclassified C3H5(167)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.932e+01 1.938e+00 -4.125e-02 -2.114e-02 / CHEB/ 3.143e+01 6.703e-02 4.397e-02 2.200e-02 / CHEB/ -2.543e-01 -2.049e-03 -7.122e-04 2.414e-04 / CHEB/ -4.792e-02 -3.818e-03 -2.589e-03 -1.373e-03 / CHEB/ 1.877e-02 -1.276e-03 -9.146e-04 -5.318e-04 / CHEB/ 1.898e-02 -1.348e-05 -3.473e-05 -4.235e-05 /
769. C3H3(983) ⇔ CH2(T)(17) + C2H(21) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.3-11.5-4.0-0.3
log10(k(10 bar)/[mole,m,s]) -33.3-10.5-3.0+0.7
Chebyshev(coeffs=[[-31.44,1.919,-0.0536,-0.02747],[33.56,0.08394,0.05494,0.02738],[-0.1508,-0.004886,-0.002466,-0.0005378],[-0.03186,-0.004099,-0.002797,-0.001498],[-0.0005154,-0.001209,-0.0008675,-0.0005052],[-0.005123,5.105e-06,-2.188e-05,-3.525e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 107.14
S298 (cal/mol*K) = 36.41
G298 (kcal/mol) = 96.29
! Library reaction: Unclassified C3H3(983)(+M)=CH2(T)(17)+C2H(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.144e+01 1.919e+00 -5.360e-02 -2.747e-02 / CHEB/ 3.356e+01 8.394e-02 5.494e-02 2.738e-02 / CHEB/ -1.508e-01 -4.886e-03 -2.466e-03 -5.378e-04 / CHEB/ -3.186e-02 -4.099e-03 -2.797e-03 -1.498e-03 / CHEB/ -5.154e-04 -1.209e-03 -8.675e-04 -5.052e-04 / CHEB/ -5.123e-03 5.105e-06 -2.188e-05 -3.525e-05 /
770. OH(8) + CO2(213) ⇔ O(7) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.2+4.8+5.6+5.9
log10(k(10 bar)/[mole,m,s]) +2.2+4.8+5.6+5.8
Chebyshev(coeffs=[[8.972,-0.0183,-0.01199,-0.006016],[2.838,-0.02621,-0.01694,-0.008285],[0.3668,-0.00861,-0.00516,-0.00216],[-0.1309,0.003832,0.002956,0.001866],[-0.1285,0.007998,0.005427,0.002862],[-0.04425,0.006682,0.004294,0.002048]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -2.71
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -0.82
! Library reaction: Unclassified OH(8)+CO2(213)(+M)=O(7)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.972e+00 -1.830e-02 -1.199e-02 -6.016e-03 / CHEB/ 2.838e+00 -2.621e-02 -1.694e-02 -8.285e-03 / CHEB/ 3.668e-01 -8.610e-03 -5.160e-03 -2.160e-03 / CHEB/ -1.309e-01 3.832e-03 2.956e-03 1.866e-03 / CHEB/ -1.285e-01 7.998e-03 5.427e-03 2.862e-03 / CHEB/ -4.425e-02 6.682e-03 4.294e-03 2.048e-03 /
771. O2(2) + CH2(T)(17) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.6+0.3+1.4+2.1
log10(k(10 bar)/[mole,m,s]) -1.6+0.3+1.4+2.1
Chebyshev(coeffs=[[5.121,-0.002075,-0.001443,-0.0007999],[2.7,0.001261,0.0008762,0.0004851],[0.5455,0.0001403,9.774e-05,5.437e-05],[0.2181,1.771e-05,1.234e-05,6.864e-06],[0.0537,-7.943e-06,-5.509e-06,-3.041e-06],[0.02664,1.333e-05,9.264e-06,5.131e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 2.32
S298 (cal/mol*K) = -12.27
G298 (kcal/mol) = 5.97
! Library reaction: Unclassified O2(2)+CH2(T)(17)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.121e+00 -2.075e-03 -1.443e-03 -7.999e-04 / CHEB/ 2.700e+00 1.261e-03 8.762e-04 4.851e-04 / CHEB/ 5.455e-01 1.403e-04 9.774e-05 5.437e-05 / CHEB/ 2.181e-01 1.771e-05 1.234e-05 6.864e-06 / CHEB/ 5.370e-02 -7.943e-06 -5.509e-06 -3.041e-06 / CHEB/ 2.664e-02 1.333e-05 9.264e-06 5.131e-06 /
772. C1OO1(207) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.8-13.0-5.8-2.2
log10(k(10 bar)/[mole,m,s]) -32.8-12.0-4.8-1.2
Chebyshev(coeffs=[[-31.08,2,-6.329e-05,-3.514e-05],[30.96,1.913e-05,1.331e-05,7.391e-06],[0.03901,2.822e-05,1.964e-05,1.09e-05],[0.117,-4.852e-06,-3.377e-06,-1.875e-06],[0.06944,-4.472e-06,-3.112e-06,-1.728e-06],[0.02183,3.573e-06,2.487e-06,1.38e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 97.61
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = 88.36
! Library reaction: Unclassified C1OO1(207)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.108e+01 2.000e+00 -6.329e-05 -3.514e-05 / CHEB/ 3.096e+01 1.913e-05 1.331e-05 7.391e-06 / CHEB/ 3.901e-02 2.822e-05 1.964e-05 1.090e-05 / CHEB/ 1.170e-01 -4.852e-06 -3.377e-06 -1.875e-06 / CHEB/ 6.944e-02 -4.472e-06 -3.112e-06 -1.728e-06 / CHEB/ 2.183e-02 3.573e-06 2.487e-06 1.380e-06 /
773. O(7) + CH2O(19) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.3-11.0-7.2-5.5
log10(k(10 bar)/[mole,m,s]) -23.3-11.0-7.2-5.5
Chebyshev(coeffs=[[-16.02,-9.44e-05,-6.571e-05,-3.648e-05],[18.15,2.397e-05,1.668e-05,9.262e-06],[-0.4233,2.973e-05,2.07e-05,1.149e-05],[-0.0948,-4.715e-06,-3.282e-06,-1.822e-06],[-0.03398,-4.595e-06,-3.198e-06,-1.775e-06],[-0.01374,3.773e-06,2.626e-06,1.458e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 62.40
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = 64.60
! Library reaction: Unclassified O(7)+CH2O(19)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.602e+01 -9.440e-05 -6.571e-05 -3.648e-05 / CHEB/ 1.815e+01 2.397e-05 1.668e-05 9.262e-06 / CHEB/ -4.233e-01 2.973e-05 2.070e-05 1.149e-05 / CHEB/ -9.480e-02 -4.715e-06 -3.282e-06 -1.822e-06 / CHEB/ -3.398e-02 -4.595e-06 -3.198e-06 -1.775e-06 / CHEB/ -1.374e-02 3.773e-06 2.626e-06 1.458e-06 /
774. O(7) + HCO(16) ⇔ CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.7-2.2-1.8-1.5
log10(k(10 bar)/[mole,m,s]) -1.7-1.2-0.8-0.4
Chebyshev(coeffs=[[3.589,1.996,-0.00249,-0.001377],[0.7719,0.003405,0.002362,0.001305],[0.2743,-0.0002781,-0.0001913,-0.0001042],[0.0976,-0.0001819,-0.0001265,-7.007e-05],[0.0435,5.251e-05,3.617e-05,1.974e-05],[0.01723,-6.977e-05,-4.828e-05,-2.654e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -25.90
S298 (cal/mol*K) = -36.11
G298 (kcal/mol) = -15.14
! Library reaction: Unclassified O(7)+HCO(16)(+M)=CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.589e+00 1.996e+00 -2.490e-03 -1.377e-03 / CHEB/ 7.719e-01 3.405e-03 2.362e-03 1.305e-03 / CHEB/ 2.743e-01 -2.781e-04 -1.913e-04 -1.042e-04 / CHEB/ 9.760e-02 -1.819e-04 -1.265e-04 -7.007e-05 / CHEB/ 4.350e-02 5.251e-05 3.617e-05 1.974e-05 / CHEB/ 1.723e-02 -6.977e-05 -4.828e-05 -2.654e-05 /
775. CH2O2(59) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.2-10.0-3.9-0.9
log10(k(10 bar)/[mole,m,s]) -27.2-9.0-2.9+0.1
Chebyshev(coeffs=[[-25.77,2,-6.681e-05,-3.709e-05],[26.71,2.21e-05,1.538e-05,8.541e-06],[-0.01313,2.919e-05,2.031e-05,1.128e-05],[0.02049,-4.868e-06,-3.388e-06,-1.881e-06],[0.01591,-4.656e-06,-3.24e-06,-1.799e-06],[-0.01266,3.79e-06,2.638e-06,1.464e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 82.75
S298 (cal/mol*K) = 20.21
G298 (kcal/mol) = 76.73
! Library reaction: Unclassified CH2O2(59)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.577e+01 2.000e+00 -6.681e-05 -3.709e-05 / CHEB/ 2.671e+01 2.210e-05 1.538e-05 8.541e-06 / CHEB/ -1.313e-02 2.919e-05 2.031e-05 1.128e-05 / CHEB/ 2.049e-02 -4.868e-06 -3.388e-06 -1.881e-06 / CHEB/ 1.591e-02 -4.656e-06 -3.240e-06 -1.799e-06 / CHEB/ -1.266e-02 3.790e-06 2.638e-06 1.464e-06 /
776. CHO2(209) ⇔ CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.7+4.6+4.4+4.3
log10(k(10 bar)/[mole,m,s]) +6.7+6.6+6.4+6.3
Chebyshev(coeffs=[[4.636,3.992,-0.005325,-0.002838],[-0.2467,0.009472,0.006379,0.003348],[-0.07356,-0.002815,-0.001836,-0.000908],[-0.04617,0.0004905,0.0002804,0.0001011],[-0.02245,-0.000282,-0.0001578,-5.336e-05],[-0.01171,0.000284,0.0001674,6.599e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -73.98
S298 (cal/mol*K) = 4.37
G298 (kcal/mol) = -75.28
! Library reaction: Unclassified CHO2(209)(+M)=CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.636e+00 3.992e+00 -5.325e-03 -2.838e-03 / CHEB/ -2.467e-01 9.472e-03 6.379e-03 3.348e-03 / CHEB/ -7.356e-02 -2.815e-03 -1.836e-03 -9.080e-04 / CHEB/ -4.617e-02 4.905e-04 2.804e-04 1.011e-04 / CHEB/ -2.245e-02 -2.820e-04 -1.578e-04 -5.336e-05 / CHEB/ -1.171e-02 2.840e-04 1.674e-04 6.599e-05 /
777. H(6) + CHO2(121) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.2-10.0-4.4-1.6
log10(k(10 bar)/[mole,m,s]) -26.2-10.0-4.4-1.6
Chebyshev(coeffs=[[-18.04,-0.000112,-7.797e-05,-4.327e-05],[24,4.3e-05,2.991e-05,1.658e-05],[0.03687,3.003e-05,2.09e-05,1.161e-05],[0.06309,-4.891e-06,-3.405e-06,-1.891e-06],[0.02905,-6.109e-06,-4.25e-06,-2.357e-06],[0.01171,4.802e-06,3.34e-06,1.852e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 73.98
S298 (cal/mol*K) = -4.37
G298 (kcal/mol) = 75.28
! Library reaction: Unclassified H(6)+CHO2(121)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.804e+01 -1.120e-04 -7.797e-05 -4.327e-05 / CHEB/ 2.400e+01 4.300e-05 2.991e-05 1.658e-05 / CHEB/ 3.687e-02 3.003e-05 2.090e-05 1.161e-05 / CHEB/ 6.309e-02 -4.891e-06 -3.405e-06 -1.891e-06 / CHEB/ 2.905e-02 -6.109e-06 -4.250e-06 -2.357e-06 / CHEB/ 1.171e-02 4.802e-06 3.340e-06 1.852e-06 /
778. CHO2(209) ⇔ H(6) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.9+9.7+9.6+9.5
log10(k(10 bar)/[mole,m,s]) +10.9+10.7+10.6+10.5
Chebyshev(coeffs=[[9.825,1.992,-0.005117,-0.00273],[-0.3128,0.009113,0.00614,0.003226],[-0.06249,-0.002757,-0.0018,-0.0008925],[-0.01919,0.0005074,0.0002942,0.0001106],[-0.007392,-0.000252,-0.0001389,-4.468e-05],[-0.00278,0.0002634,0.0001549,6.062e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -85.72
S298 (cal/mol*K) = 22.54
G298 (kcal/mol) = -92.44
! Library reaction: Unclassified CHO2(209)(+M)=H(6)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.825e+00 1.992e+00 -5.117e-03 -2.730e-03 / CHEB/ -3.128e-01 9.113e-03 6.140e-03 3.226e-03 / CHEB/ -6.249e-02 -2.757e-03 -1.800e-03 -8.925e-04 / CHEB/ -1.919e-02 5.074e-04 2.942e-04 1.106e-04 / CHEB/ -7.392e-03 -2.520e-04 -1.389e-04 -4.468e-05 / CHEB/ -2.780e-03 2.634e-04 1.549e-04 6.062e-05 /
779. CHO2(209) ⇔ OH(8) + CO(14) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.2+0.0+0.0+0.0
log10(k(10 bar)/[mole,m,s]) +0.8+1.0+1.0+1.0
Chebyshev(coeffs=[[-0.1721,1.992,-0.00546,-0.002909],[0.2267,0.009692,0.006525,0.003423],[-0.005287,-0.002845,-0.001854,-0.0009156],[-0.03344,0.0004801,0.0002719,9.53e-05],[-0.02133,-0.0003038,-0.0001717,-5.993e-05],[-0.01223,0.0002947,0.0001738,6.854e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -61.22
S298 (cal/mol*K) = 35.18
G298 (kcal/mol) = -71.70
! Library reaction: Unclassified CHO2(209)(+M)=OH(8)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.721e-01 1.992e+00 -5.460e-03 -2.909e-03 / CHEB/ 2.267e-01 9.692e-03 6.525e-03 3.423e-03 / CHEB/ -5.287e-03 -2.845e-03 -1.854e-03 -9.156e-04 / CHEB/ -3.344e-02 4.801e-04 2.719e-04 9.530e-05 / CHEB/ -2.133e-02 -3.038e-04 -1.717e-04 -5.993e-05 / CHEB/ -1.223e-02 2.947e-04 1.738e-04 6.854e-05 /
780. CHO2(209) ⇔ CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.2+1.2+1.4+1.5
log10(k(10 bar)/[mole,m,s]) +3.2+3.2+3.4+3.5
Chebyshev(coeffs=[[1.311,3.992,-0.005469,-0.002914],[0.04694,0.009709,0.006536,0.003429],[0.1578,-0.002847,-0.001855,-0.0009162],[0.05939,0.0004799,0.0002716,9.504e-05],[0.01558,-0.000305,-0.0001725,-6.027e-05],[-0.005711,0.0002958,0.0001744,6.883e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -87.11
S298 (cal/mol*K) = 4.19
G298 (kcal/mol) = -88.36
! Library reaction: Unclassified CHO2(209)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.311e+00 3.992e+00 -5.469e-03 -2.914e-03 / CHEB/ 4.694e-02 9.709e-03 6.536e-03 3.429e-03 / CHEB/ 1.578e-01 -2.847e-03 -1.855e-03 -9.162e-04 / CHEB/ 5.939e-02 4.799e-04 2.716e-04 9.504e-05 / CHEB/ 1.558e-02 -3.050e-04 -1.725e-04 -6.027e-05 / CHEB/ -5.711e-03 2.958e-04 1.744e-04 6.883e-05 /
781. H2O(3) + CO(14) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -76.0-36.1-22.6-15.6
log10(k(10 bar)/[mole,m,s]) -76.0-36.1-22.6-15.6
Chebyshev(coeffs=[[-64.55,-0.001164,-0.0008097,-0.0004491],[58.7,0.001089,0.000757,0.0004196],[0.2536,5.696e-06,4.156e-06,2.483e-06],[0.1384,-9.663e-07,-7.058e-07,-4.223e-07],[0.09226,-7.302e-05,-5.077e-05,-2.813e-05],[0.01881,4.376e-05,3.04e-05,1.683e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 179.98
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = 182.63
! Library reaction: Unclassified H2O(3)+CO(14)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.455e+01 -1.164e-03 -8.097e-04 -4.491e-04 / CHEB/ 5.870e+01 1.089e-03 7.570e-04 4.196e-04 / CHEB/ 2.536e-01 5.696e-06 4.156e-06 2.483e-06 / CHEB/ 1.384e-01 -9.663e-07 -7.058e-07 -4.223e-07 / CHEB/ 9.226e-02 -7.302e-05 -5.077e-05 -2.813e-05 / CHEB/ 1.881e-02 4.376e-05 3.040e-05 1.683e-05 /
782. H2(9) + CO2(15) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -78.9-37.1-23.1-16.0
log10(k(10 bar)/[mole,m,s]) -78.9-37.1-23.1-16.0
Chebyshev(coeffs=[[-67.29,-0.001166,-0.0008108,-0.0004497],[61.43,0.001088,0.0007563,0.0004193],[0.06426,5.713e-06,4.167e-06,2.489e-06],[0.07481,-8.977e-07,-6.581e-07,-3.958e-07],[0.06902,-7.305e-05,-5.079e-05,-2.814e-05],[0.01377,4.376e-05,3.04e-05,1.683e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 189.93
S298 (cal/mol*K) = 1.07
G298 (kcal/mol) = 189.61
! Library reaction: Unclassified H2(9)+CO2(15)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.729e+01 -1.166e-03 -8.108e-04 -4.497e-04 / CHEB/ 6.143e+01 1.088e-03 7.563e-04 4.193e-04 / CHEB/ 6.426e-02 5.713e-06 4.167e-06 2.489e-06 / CHEB/ 7.481e-02 -8.977e-07 -6.581e-07 -3.958e-07 / CHEB/ 6.902e-02 -7.305e-05 -5.079e-05 -2.814e-05 / CHEB/ 1.377e-02 4.376e-05 3.040e-05 1.683e-05 /
783. OH(8) + HCO(16) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.7-14.5-8.5-5.3
log10(k(10 bar)/[mole,m,s]) -31.7-14.5-8.5-5.3
Chebyshev(coeffs=[[-23.33,-0.001165,-0.0008105,-0.0004495],[25.54,0.001087,0.0007561,0.0004192],[0.1926,5.208e-06,3.817e-06,2.294e-06],[0.1105,-1.14e-06,-8.267e-07,-4.894e-07],[0.08105,-7.31e-05,-5.082e-05,-2.816e-05],[0.0145,4.373e-05,3.038e-05,1.682e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 76.90
S298 (cal/mol*K) = -14.16
G298 (kcal/mol) = 81.12
! Library reaction: Unclassified OH(8)+HCO(16)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.333e+01 -1.165e-03 -8.105e-04 -4.495e-04 / CHEB/ 2.554e+01 1.087e-03 7.561e-04 4.192e-04 / CHEB/ 1.926e-01 5.208e-06 3.817e-06 2.294e-06 / CHEB/ 1.105e-01 -1.140e-06 -8.267e-07 -4.894e-07 / CHEB/ 8.105e-02 -7.310e-05 -5.082e-05 -2.816e-05 / CHEB/ 1.450e-02 4.373e-05 3.038e-05 1.682e-05 /
784. CH2O2(77) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -73.3-32.9-19.5-12.9
log10(k(10 bar)/[mole,m,s]) -72.3-31.9-18.5-11.9
Chebyshev(coeffs=[[-68.05,1.999,-0.0008151,-0.0004521],[59.36,0.001084,0.0007541,0.000418],[-0.1742,6.441e-06,4.673e-06,2.769e-06],[-0.05345,-3.415e-07,-2.71e-07,-1.809e-07],[0.02564,-7.309e-05,-5.082e-05,-2.816e-05],[-0.01009,4.379e-05,3.042e-05,1.684e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 186.34
S298 (cal/mol*K) = 23.93
G298 (kcal/mol) = 179.21
! Library reaction: Unclassified CH2O2(77)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.805e+01 1.999e+00 -8.151e-04 -4.521e-04 / CHEB/ 5.936e+01 1.084e-03 7.541e-04 4.180e-04 / CHEB/ -1.742e-01 6.441e-06 4.673e-06 2.769e-06 / CHEB/ -5.345e-02 -3.415e-07 -2.710e-07 -1.809e-07 / CHEB/ 2.564e-02 -7.309e-05 -5.082e-05 -2.816e-05 / CHEB/ -1.009e-02 4.379e-05 3.042e-05 1.684e-05 /
785. H(6) + CHO2(125) ⇔ H(6) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.9-16.6-10.7-7.7
log10(k(10 bar)/[mole,m,s]) -34.9-16.6-10.7-7.7
Chebyshev(coeffs=[[-26.7,-0.001161,-0.0008074,-0.0004478],[27.06,0.00109,0.0007578,0.0004201],[-0.243,4.862e-06,3.576e-06,2.161e-06],[-0.03074,-1.477e-06,-1.061e-06,-6.195e-07],[0.03243,-7.307e-05,-5.08e-05,-2.815e-05],[-0.00215,4.372e-05,3.037e-05,1.681e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 87.11
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = 88.36
! Library reaction: Unclassified H(6)+CHO2(125)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.670e+01 -1.161e-03 -8.074e-04 -4.478e-04 / CHEB/ 2.706e+01 1.090e-03 7.578e-04 4.201e-04 / CHEB/ -2.430e-01 4.862e-06 3.576e-06 2.161e-06 / CHEB/ -3.074e-02 -1.477e-06 -1.061e-06 -6.195e-07 / CHEB/ 3.243e-02 -7.307e-05 -5.080e-05 -2.815e-05 / CHEB/ -2.150e-03 4.372e-05 3.037e-05 1.681e-05 /
786. H(6) + CO2(213) ⇔ CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.0-1.6-1.2-1.0
log10(k(10 bar)/[mole,m,s]) -1.0-0.6-0.2+0.0
Chebyshev(coeffs=[[4.28,1.996,-0.002592,-0.001434],[0.5633,0.003539,0.002455,0.001355],[0.2317,-0.000293,-0.0002015,-0.0001096],[0.08154,-0.0001781,-0.0001238,-6.863e-05],[0.0349,4.928e-05,3.393e-05,1.849e-05],[0.01352,-6.766e-05,-4.681e-05,-2.573e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -32.48
G298 (kcal/mol) = -8.73
! Library reaction: Unclassified H(6)+CO2(213)(+M)=CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.280e+00 1.996e+00 -2.592e-03 -1.434e-03 / CHEB/ 5.633e-01 3.539e-03 2.455e-03 1.355e-03 / CHEB/ 2.317e-01 -2.930e-04 -2.015e-04 -1.096e-04 / CHEB/ 8.154e-02 -1.781e-04 -1.238e-04 -6.863e-05 / CHEB/ 3.490e-02 4.928e-05 3.393e-05 1.849e-05 / CHEB/ 1.352e-02 -6.766e-05 -4.681e-05 -2.573e-05 /
787. O2(2) + C3H5(202) ⇔ HO2(12) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.6+0.1+2.2+3.3
log10(k(10 bar)/[mole,m,s]) -5.7+0.1+2.2+3.3
Chebyshev(coeffs=[[1.233,-0.19,-0.1111,-0.04376],[8.477,0.2022,0.1105,0.03607],[0.2015,-0.02983,-0.009974,0.003103],[0.07266,-0.005682,-0.004698,-0.002938],[0.03183,0.009455,0.00538,0.001891],[0.01125,0.00582,0.004068,0.002243]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 7.43
S298 (cal/mol*K) = 3.53
G298 (kcal/mol) = 6.37
! Library reaction: Unclassified O2(2)+C3H5(202)(+M)=HO2(12)+C3H4(718)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.233e+00 -1.900e-01 -1.111e-01 -4.376e-02 / CHEB/ 8.477e+00 2.022e-01 1.105e-01 3.607e-02 / CHEB/ 2.015e-01 -2.983e-02 -9.974e-03 3.103e-03 / CHEB/ 7.266e-02 -5.682e-03 -4.698e-03 -2.938e-03 / CHEB/ 3.183e-02 9.455e-03 5.380e-03 1.891e-03 / CHEB/ 1.125e-02 5.820e-03 4.068e-03 2.243e-03 /
788. CHO3(309) + C2H3(28) ⇔ CH2O3(747) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.4+7.8+8.0
Arrhenius(A=(4.99056e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.40
S298 (cal/mol*K) = -9.26
G298 (kcal/mol) = -71.64
! Library reaction: Unclassified CHO3(309)+C2H3(28)=CH2O3(747)+C2H2(22) 4.990560e+07 1.910 0.000
790. C3H7(93) ⇔ CH2(S)(24) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.3-11.6-4.0-0.3
log10(k(10 bar)/[mole,m,s]) -34.3-10.6-3.0+0.7
Chebyshev(coeffs=[[-32.32,1.998,-0.001288,-0.0007127],[34.65,-0.002252,-0.001564,-0.0008647],[-0.2523,-0.0003971,-0.0002748,-0.0001511],[-0.154,0.0003336,0.0002322,0.0001289],[-0.03884,0.0002212,0.0001536,8.499e-05],[0.003849,-4.515e-05,-3.138e-05,-1.739e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 106.88
S298 (cal/mol*K) = 33.96
G298 (kcal/mol) = 96.76
! Library reaction: Unclassified C3H7(93)(+M)=CH2(S)(24)+C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.232e+01 1.998e+00 -1.288e-03 -7.127e-04 / CHEB/ 3.465e+01 -2.252e-03 -1.564e-03 -8.647e-04 / CHEB/ -2.523e-01 -3.971e-04 -2.748e-04 -1.511e-04 / CHEB/ -1.540e-01 3.336e-04 2.322e-04 1.289e-04 / CHEB/ -3.884e-02 2.212e-04 1.536e-04 8.499e-05 / CHEB/ 3.849e-03 -4.515e-05 -3.138e-05 -1.739e-05 /
791. C3H7(93) ⇔ CH2(T)(17) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -30.2-8.5-1.5+1.9
log10(k(10 bar)/[mole,m,s]) -29.2-7.5-0.5+2.9
Chebyshev(coeffs=[[-27.52,1.997,-0.00187,-0.001034],[31.83,-0.002988,-0.002072,-0.001144],[-0.2524,-0.0001533,-0.0001047,-5.628e-05],[-0.1543,0.0007371,0.0005119,0.0002831],[-0.03633,0.0003607,0.0002498,0.0001376],[0.006184,-0.0001151,-7.994e-05,-4.425e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 97.89
S298 (cal/mol*K) = 35.40
G298 (kcal/mol) = 87.35
! Library reaction: Unclassified C3H7(93)(+M)=CH2(T)(17)+C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.752e+01 1.997e+00 -1.870e-03 -1.034e-03 / CHEB/ 3.183e+01 -2.988e-03 -2.072e-03 -1.144e-03 / CHEB/ -2.524e-01 -1.533e-04 -1.047e-04 -5.628e-05 / CHEB/ -1.543e-01 7.371e-04 5.119e-04 2.831e-04 / CHEB/ -3.633e-02 3.607e-04 2.498e-04 1.376e-04 / CHEB/ 6.184e-03 -1.151e-04 -7.994e-05 -4.425e-05 /
792. CHO2(125) + CH2O(19) ⇔ HCO(16) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+3.4+4.0+4.3
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=-0, Ea=(8.566,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -10.93
S298 (cal/mol*K) = 0.62
G298 (kcal/mol) = -11.11
! Library reaction: Unclassified CHO2(125)+CH2O(19)=HCO(16)+CH2O2(77) 1.810000e+11 -0.000 8.566
793. CH3(18) + CH3O2(749) ⇔ CH2O2(77) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -93.75
S298 (cal/mol*K) = -8.84
G298 (kcal/mol) = -91.11
! Library reaction: Unclassified CH3(18)+CH3O2(749)=CH2O2(77)+CH4(1) 1.698000e+14 -0.000 0.000
794. OH(8) + CH3O2(749) ⇔ H2O(3) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -107.53
S298 (cal/mol*K) = -5.82
G298 (kcal/mol) = -105.80
! Library reaction: Unclassified OH(8)+CH3O2(749)=H2O(3)+CH2O2(77) 4.820000e+13 0.000 0.000
795. H(6) + CH3O2(749) ⇔ H2(9) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -92.98
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = -92.04
! Library reaction: Unclassified H(6)+CH3O2(749)=H2(9)+CH2O2(77) 4.000000e+13 0.000 0.000
796. CH3O2(749) + C2H3(28) ⇔ CH2O2(77) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.21
S298 (cal/mol*K) = -10.38
G298 (kcal/mol) = -96.12
! Library reaction: Unclassified CH3O2(749)+C2H3(28)=CH2O2(77)+C2H4(29) 6.020000e+13 0.000 0.000
797. CH3O2(749) + C2H(21) ⇔ CH2O2(77) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.40666e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -122.10
S298 (cal/mol*K) = -9.91
G298 (kcal/mol) = -119.15
! Library reaction: Unclassified CH3O2(749)+C2H(21)=CH2O2(77)+C2H2(22) 2.406660e+13 -0.000 0.000
798. O(7) + CH3O2(749) ⇔ OH(8) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.808e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.58
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = -91.14
! Library reaction: Unclassified O(7)+CH3O2(749)=OH(8)+CH2O2(77) 1.808000e+14 -0.000 0.000
799. HCO(16) + CH3O2(749) ⇔ CH2O(19) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -77.07
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = -74.61
! Library reaction: Unclassified HCO(16)+CH3O2(749)=CH2O(19)+CH2O2(77) 3.620000e+14 0.000 0.000
800. CH3O2(749) + C2H5(31) ⇔ CH2O2(77) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.6
Arrhenius(A=(1.84984e+14,'cm^3/(mol*s)'), n=-0.499, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.52
S298 (cal/mol*K) = -10.24
G298 (kcal/mol) = -86.47
! Library reaction: Unclassified CH3O2(749)+C2H5(31)=CH2O2(77)+C2H6(30) 1.849836e+14 -0.499 0.000
801. CH3O2(749) + C3H3(635) ⇔ CH2O2(77) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.79
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -78.23
! Library reaction: Unclassified CH3O2(749)+C3H3(635)=CH2O2(77)+C#CC(199) 3.620000e+13 -0.000 0.000
802. H(6) + CH2O2(77) ⇔ CH3O2(749) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.6+0.9+2.9+4.0
log10(k(10 bar)/[mole,m,s]) -4.6+0.9+2.9+4.0
Chebyshev(coeffs=[[2.3,-0.003728,-0.002586,-0.001427],[8.076,0.0004093,0.0002893,0.0001646],[0.1687,0.001324,0.0009167,0.0005047],[0.0598,0.001356,0.000936,0.0005125],[0.02333,0.0005354,0.0003681,0.0002003],[0.01056,-8.628e-05,-5.975e-05,-3.289e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -11.23
S298 (cal/mol*K) = -20.47
G298 (kcal/mol) = -5.13
! Library reaction: Unclassified H(6)+CH2O2(77)(+M)=CH3O2(749)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.300e+00 -3.728e-03 -2.586e-03 -1.427e-03 / CHEB/ 8.076e+00 4.093e-04 2.893e-04 1.646e-04 / CHEB/ 1.687e-01 1.324e-03 9.167e-04 5.047e-04 / CHEB/ 5.980e-02 1.356e-03 9.360e-04 5.125e-04 / CHEB/ 2.333e-02 5.354e-04 3.681e-04 2.003e-04 / CHEB/ 1.056e-02 -8.628e-05 -5.975e-05 -3.289e-05 / DUPLICATE
803. H(6) + CH2O2(77) ⇔ CH3O2(749) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.6+4.1+4.5+4.7
log10(k(10 bar)/[mole,m,s]) +2.7+4.6+5.2+5.4
Chebyshev(coeffs=[[8.637,0.6669,-0.08979,0.003728],[2.137,0.837,-0.03726,-0.01536],[-0.04997,0.2598,0.04016,-0.005812],[-0.04704,0.02729,0.02141,0.004164],[-0.008408,-0.009947,0.001774,0.002141],[-0.0008858,-0.002531,-0.001332,-0.0003043]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -11.23
S298 (cal/mol*K) = -20.47
G298 (kcal/mol) = -5.13
! Library reaction: Unclassified H(6)+CH2O2(77)(+M)=CH3O2(749)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.637e+00 6.669e-01 -8.979e-02 3.728e-03 / CHEB/ 2.137e+00 8.370e-01 -3.726e-02 -1.536e-02 / CHEB/ -4.997e-02 2.598e-01 4.016e-02 -5.812e-03 / CHEB/ -4.704e-02 2.729e-02 2.141e-02 4.164e-03 / CHEB/ -8.408e-03 -9.947e-03 1.774e-03 2.141e-03 / CHEB/ -8.858e-04 -2.531e-03 -1.332e-03 -3.043e-04 / DUPLICATE
804. CH3O2(749) + C3H3(635) ⇔ CH2O2(77) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.00
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -77.55
! Library reaction: Unclassified CH3O2(749)+C3H3(635)=CH2O2(77)+C3H4(718) 6.020000e+13 0.000 0.000
805. CH2(T)(17) + CH3O2(749) ⇔ CH2O2(77) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -99.37
S298 (cal/mol*K) = -7.22
G298 (kcal/mol) = -97.22
! Library reaction: Unclassified CH2(T)(17)+CH3O2(749)=CH2O2(77)+CH3(18) 2.420000e+12 -0.000 0.000
806. O2(2) + CH3O2(749) ⇔ HO2(12) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.28836e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -37.57
! Library reaction: Unclassified O2(2)+CH3O2(749)=HO2(12)+CH2O2(77) 2.288360e+13 -0.000 0.000
807. HO2(12) + CH3O2(749) ⇔ H2O2(13) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.29
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -74.60
! Library reaction: Unclassified HO2(12)+CH3O2(749)=H2O2(13)+CH2O2(77) 2.420000e+13 0.000 0.000
808. CHO2(121) + CH3O2(749) ⇔ CH2O2(77) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.5+7.9+8.1
Arrhenius(A=(6.13216e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -101.13
S298 (cal/mol*K) = -7.83
G298 (kcal/mol) = -98.80
! Library reaction: Unclassified CHO2(121)+CH3O2(749)=CH2O2(77)+CH2O2(77) 6.132160e+07 1.910 0.000
809. CHO2(125) + CH3O2(749) ⇔ CH2O2(77) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -88.00
S298 (cal/mol*K) = -7.64
G298 (kcal/mol) = -85.72
! Library reaction: Unclassified CHO2(125)+CH3O2(749)=CH2O2(77)+CH2O2(77) 9.640000e+12 -0.000 0.000
813. OH(8) + C3H5(201) ⇔ H2O(3) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+7.0+7.3+7.4
Arrhenius(A=(7.07106e+13,'cm^3/(mol*s)'), n=0, Ea=(3.933,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -82.87
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -81.30
! Library reaction: Unclassified OH(8)+C3H5(201)=H2O(3)+C#CC(199) 7.071060e+13 0.000 3.933
814. CH2(T)(17) + C3H5(201) ⇔ CH3(18) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.71
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -72.72
! Library reaction: Unclassified CH2(T)(17)+C3H5(201)=CH3(18)+C#CC(199) 6.020000e+13 -0.000 0.000
815. O2(2) + C3H5(201) ⇔ HO2(12) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+3.3+4.6+5.2
Arrhenius(A=(2.05374e+12,'cm^3/(mol*s)'), n=0.224, Ea=(16.93,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.28
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -13.07
! Library reaction: Unclassified O2(2)+C3H5(201)=HO2(12)+C#CC(199) 2.053736e+12 0.224 16.930
817. HCO(16) + C3H5(201) ⇔ CH2O(19) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.8+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0.206,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -52.41
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -50.11
! Library reaction: Unclassified HCO(16)+C3H5(201)=CH2O(19)+C#CC(199) 6.666660e+11 0.000 0.206
818. C2H3(28) + C3H5(201) ⇔ C2H4(29) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.55
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -71.62
! Library reaction: Unclassified C2H3(28)+C3H5(201)=C2H4(29)+C#CC(199) 6.666660e+11 0.000 0.000
819. C2H5(31) + C3H5(201) ⇔ C2H6(30) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -64.86
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -61.97
! Library reaction: Unclassified C2H5(31)+C3H5(201)=C2H6(30)+C#CC(199) 6.666660e+11 0.000 0.000
820. C2H(21) + C3H5(201) ⇔ C2H2(22) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.44
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -94.65
! Library reaction: Unclassified C2H(21)+C3H5(201)=C2H2(22)+C#CC(199) 6.666660e+11 0.000 0.000
821. HCCO(20) + C3H5(201) ⇔ CH2CO(27) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = -68.88
! Library reaction: Unclassified HCCO(20)+C3H5(201)=CH2CO(27)+C#CC(199) 6.666660e+11 0.000 0.000
822. C3H3(635) + C3H5(201) ⇔ C#CC(199) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.3+6.1+6.0
Arrhenius(A=(1.35925e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(1.932,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.13
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -53.73
! Library reaction: Unclassified C3H3(635)+C3H5(201)=C#CC(199)+C#CC(199) 1.359246e+18 -1.804 1.932
823. HO2(12) + C3H5(201) ⇔ H2O2(13) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.9+5.8+5.7
Arrhenius(A=(2.49026e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(2.774,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -51.63
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -50.10
! Library reaction: Unclassified HO2(12)+C3H5(201)=H2O2(13)+C#CC(199) 2.490260e+17 -1.636 2.774
825. O(7) + C3H5(201) ⇔ OH(8) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.5+7.6+7.7
Arrhenius(A=(7.0699e+13,'cm^3/(mol*s)'), n=0, Ea=(1.696,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.92
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -66.63
! Library reaction: Unclassified O(7)+C3H5(201)=OH(8)+C#CC(199) 7.069900e+13 0.000 1.696
826. H(6) + C#CC(199) ⇔ C3H5(201) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+6.6+6.2+5.8
log10(k(10 bar)/[mole,m,s]) +6.2+7.0+6.9+6.6
Chebyshev(coeffs=[[11.74,0.6493,-0.09398,0.007971],[0.4808,0.8562,-0.04169,-0.01645],[-0.502,0.3246,0.044,-0.0104],[-0.2304,0.05555,0.03382,0.003036],[-0.06695,-0.02014,0.008249,0.004209],[-9.189e-05,-0.02192,-0.00258,0.001017]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = -21.00
G298 (kcal/mol) = -29.63
! Library reaction: Unclassified H(6)+C#CC(199)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.174e+01 6.493e-01 -9.398e-02 7.971e-03 / CHEB/ 4.808e-01 8.562e-01 -4.169e-02 -1.645e-02 / CHEB/ -5.020e-01 3.246e-01 4.400e-02 -1.040e-02 / CHEB/ -2.304e-01 5.555e-02 3.382e-02 3.036e-03 / CHEB/ -6.695e-02 -2.014e-02 8.249e-03 4.209e-03 / CHEB/ -9.189e-05 -2.192e-02 -2.580e-03 1.017e-03 / DUPLICATE
827. CHO2(121) + C3H5(201) ⇔ CH2O2(77) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.7+6.5+6.3
Arrhenius(A=(4.98052e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(0.313,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -76.47
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -74.30
! Library reaction: Unclassified CHO2(121)+C3H5(201)=CH2O2(77)+C#CC(199) 4.980520e+17 -1.636 0.313
828. CHO2(125) + C3H5(201) ⇔ CH2O2(77) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -63.34
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -61.22
! Library reaction: Unclassified CHO2(125)+C3H5(201)=CH2O2(77)+C#CC(199) 6.666660e+11 0.000 0.000
829. CH3(18) + C3H5(201) ⇔ CH4(1) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.0+5.9+5.9
Arrhenius(A=(3.37749e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -65.93
! Library reaction: Unclassified CH3(18)+C3H5(201)=CH4(1)+C3H4(718) 3.377490e+13 -0.500 0.000
830. OH(8) + C3H5(201) ⇔ H2O(3) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.4+7.6+7.7
Arrhenius(A=(3.53358e+12,'cm^3/(mol*s)'), n=0.389, Ea=(1.383,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -82.09
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -80.61
! Library reaction: Unclassified OH(8)+C3H5(201)=H2O(3)+C3H4(718) 3.533580e+12 0.389 1.383
831. CH2(T)(17) + C3H5(201) ⇔ CH3(18) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -72.03
! Library reaction: Unclassified CH2(T)(17)+C3H5(201)=CH3(18)+C3H4(718) 9.030000e+13 -0.000 0.000
832. H(6) + C3H5(201) ⇔ H2(9) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.3434e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -67.53
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -66.86
! Library reaction: Unclassified H(6)+C3H5(201)=H2(9)+C3H4(718) 1.343403e+13 0.000 0.000
833. HCO(16) + C3H5(201) ⇔ CH2O(19) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0.247,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -51.63
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -49.42
! Library reaction: Unclassified HCO(16)+C3H5(201)=CH2O(19)+C3H4(718) 9.999990e+11 0.000 0.247
834. C2H3(28) + C3H5(201) ⇔ C2H4(29) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -73.76
S298 (cal/mol*K) = -9.50
G298 (kcal/mol) = -70.93
! Library reaction: Unclassified C2H3(28)+C3H5(201)=C2H4(29)+C3H4(718) 9.999990e+11 0.000 0.000
835. C2H(21) + C3H5(201) ⇔ C2H2(22) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -96.65
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -93.96
! Library reaction: Unclassified C2H(21)+C3H5(201)=C2H2(22)+C3H4(718) 9.999990e+11 0.000 0.000
836. O2(2) + C3H5(201) ⇔ HO2(12) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+5.6+5.5+5.3
Arrhenius(A=(1.03996e+22,'cm^3/(mol*s)'), n=-3.046, Ea=(5.944,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -12.49
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = -12.39
! Library reaction: Unclassified O2(2)+C3H5(201)=HO2(12)+C3H4(718) 1.039962e+22 -3.046 5.944
837. C2H5(31) + C3H5(201) ⇔ C2H6(30) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -64.08
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -61.29
! Library reaction: Unclassified C2H5(31)+C3H5(201)=C2H6(30)+C3H4(718) 9.999990e+11 0.000 0.000
838. HO2(12) + C3H5(201) ⇔ H2O2(13) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.7+5.7+5.7
Arrhenius(A=(5.19615e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -50.84
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -49.42
! Library reaction: Unclassified HO2(12)+C3H5(201)=H2O2(13)+C3H4(718) 5.196150e+11 0.000 0.000
839. C3H3(635) + C3H5(201) ⇔ C#CC(199) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.7+6.5+6.4
Arrhenius(A=(3.39812e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(2.037,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -55.34
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -53.04
! Library reaction: Unclassified C3H3(635)+C3H5(201)=C#CC(199)+C3H4(718) 3.398115e+18 -1.804 2.037
840. C3H3(635) + C3H5(201) ⇔ C3H4(718) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.1
Arrhenius(A=(2.03887e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(2.144,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.55
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -52.36
! Library reaction: Unclassified C3H3(635)+C3H5(201)=C3H4(718)+C3H4(718) 2.038869e+18 -1.804 2.144
841. HO2(12) + C3H4(718) ⇔ O2(2) + C3H5(201) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.3+1.7+2.8+3.3
log10(k(10 bar)/[mole,m,s]) -1.5+1.7+2.7+3.3
Chebyshev(coeffs=[[4.976,-0.2429,-0.1311,-0.04226],[4.607,0.2687,0.1369,0.03631],[0.05619,-0.01549,0.0006354,0.008533],[0.005717,-0.01823,-0.01027,-0.003381],[0.01357,0.005038,0.00157,-0.000622],[0.009241,0.003782,0.002369,0.001023]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 12.49
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 12.39
! Library reaction: Unclassified HO2(12)+C3H4(718)(+M)=O2(2)+C3H5(201)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.976e+00 -2.429e-01 -1.311e-01 -4.226e-02 / CHEB/ 4.607e+00 2.687e-01 1.369e-01 3.631e-02 / CHEB/ 5.619e-02 -1.549e-02 6.354e-04 8.533e-03 / CHEB/ 5.717e-03 -1.823e-02 -1.027e-02 -3.381e-03 / CHEB/ 1.357e-02 5.038e-03 1.570e-03 -6.220e-04 / CHEB/ 9.241e-03 3.782e-03 2.369e-03 1.023e-03 /
842. HCCO(20) + C3H5(201) ⇔ CH2CO(27) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.65
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -68.20
! Library reaction: Unclassified HCCO(20)+C3H5(201)=CH2CO(27)+C3H4(718) 9.999990e+11 0.000 0.000
844. O(7) + C3H5(201) ⇔ OH(8) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.19615e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.13
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -65.95
! Library reaction: Unclassified O(7)+C3H5(201)=OH(8)+C3H4(718) 5.196150e+13 0.000 0.000
845. H(6) + C3H4(718) ⇔ C3H5(201) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.2+5.4+6.4+6.8
log10(k(10 bar)/[mole,m,s]) +1.2+4.8+6.2+6.7
Chebyshev(coeffs=[[8.812,-1.336,-0.08039,0.004132],[3.978,0.9828,-0.05723,-0.01282],[0.2855,0.3989,0.05764,-0.0162],[-0.05162,0.03918,0.06284,0.002368],[-0.04909,-0.06094,0.01847,0.01083],[-0.0167,-0.04829,-0.008835,0.005776]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -36.68
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -30.32
! Library reaction: Unclassified H(6)+C3H4(718)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.812e+00 -1.336e+00 -8.039e-02 4.132e-03 / CHEB/ 3.978e+00 9.828e-01 -5.723e-02 -1.282e-02 / CHEB/ 2.855e-01 3.989e-01 5.764e-02 -1.620e-02 / CHEB/ -5.162e-02 3.918e-02 6.284e-02 2.368e-03 / CHEB/ -4.909e-02 -6.094e-02 1.847e-02 1.083e-02 / CHEB/ -1.670e-02 -4.829e-02 -8.835e-03 5.776e-03 / DUPLICATE
846. CHO2(121) + C3H5(201) ⇔ CH2O2(77) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+6.9+6.6+6.4
Arrhenius(A=(7.47078e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(0.35,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.68
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -73.61
! Library reaction: Unclassified CHO2(121)+C3H5(201)=CH2O2(77)+C3H4(718) 7.470780e+17 -1.636 0.350
847. CHO2(125) + C3H5(201) ⇔ CH2O2(77) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.55
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -60.54
! Library reaction: Unclassified CHO2(125)+C3H5(201)=CH2O2(77)+C3H4(718) 9.999990e+11 0.000 0.000
850. CH2O2(77) + CH2O2(77) ⇔ CHO2(121) + CH3O2(749) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -35.3-12.8-5.5-1.9
log10(k(10 bar)/[mole,m,s]) -35.8-13.0-5.5-2.0
Chebyshev(coeffs=[[-26.57,-0.5435,-0.24,-0.04124],[32.88,0.4191,0.1427,-0.01171],[-0.01224,0.06449,0.04583,0.01769],[-0.1121,-0.02421,-0.002291,0.008479],[-0.07048,-0.02488,-0.01121,-0.0004771],[-0.03083,-0.007522,-0.005514,-0.002666]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 101.13
S298 (cal/mol*K) = 7.83
G298 (kcal/mol) = 98.80
! Library reaction: Unclassified CH2O2(77)+CH2O2(77)(+M)=CHO2(121)+CH3O2(749)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.657e+01 -5.435e-01 -2.400e-01 -4.124e-02 / CHEB/ 3.288e+01 4.191e-01 1.427e-01 -1.171e-02 / CHEB/ -1.224e-02 6.449e-02 4.583e-02 1.769e-02 / CHEB/ -1.121e-01 -2.421e-02 -2.291e-03 8.479e-03 / CHEB/ -7.048e-02 -2.488e-02 -1.121e-02 -4.771e-04 / CHEB/ -3.083e-02 -7.522e-03 -5.514e-03 -2.666e-03 /
851. C3H5(201) ⇔ CH2(T)(17) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.5-11.2-4.0-0.4
log10(k(10 bar)/[mole,m,s]) -32.5-10.2-3.0+0.6
Chebyshev(coeffs=[[-30.77,1.938,-0.04088,-0.02094],[32.83,0.06592,0.0432,0.02157],[-0.2536,-0.001826,-0.0005595,0.000324],[-0.08607,-0.00366,-0.00248,-0.001313],[0.005455,-0.001253,-0.0008984,-0.0005225],[0.02721,-4.449e-05,-5.6e-05,-5.387e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 103.94
S298 (cal/mol*K) = 37.07
G298 (kcal/mol) = 92.90
! Library reaction: Unclassified C3H5(201)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.077e+01 1.938e+00 -4.088e-02 -2.094e-02 / CHEB/ 3.283e+01 6.592e-02 4.320e-02 2.157e-02 / CHEB/ -2.536e-01 -1.826e-03 -5.595e-04 3.240e-04 / CHEB/ -8.607e-02 -3.660e-03 -2.480e-03 -1.313e-03 / CHEB/ 5.455e-03 -1.253e-03 -8.984e-04 -5.225e-04 / CHEB/ 2.721e-02 -4.449e-05 -5.600e-05 -5.387e-05 /
852. C3H5(201) ⇔ CH2(S)(24) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.1-15.1-7.3-3.5
log10(k(10 bar)/[mole,m,s]) -38.1-14.1-6.3-2.5
Chebyshev(coeffs=[[-36.19,1.996,-0.002506,-0.00135],[35.37,0.003011,0.002037,0.001077],[-0.311,0.0003266,0.0002385,0.0001424],[-0.1005,-0.0002087,-0.0001418,-7.557e-05],[-0.005854,-0.0001767,-0.0001231,-6.84e-05],[0.01812,-6.534e-05,-4.604e-05,-2.608e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 112.93
S298 (cal/mol*K) = 35.63
G298 (kcal/mol) = 102.31
! Library reaction: Unclassified C3H5(201)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.619e+01 1.996e+00 -2.506e-03 -1.350e-03 / CHEB/ 3.537e+01 3.011e-03 2.037e-03 1.077e-03 / CHEB/ -3.110e-01 3.266e-04 2.385e-04 1.424e-04 / CHEB/ -1.005e-01 -2.087e-04 -1.418e-04 -7.557e-05 / CHEB/ -5.854e-03 -1.767e-04 -1.231e-04 -6.840e-05 / CHEB/ 1.812e-02 -6.534e-05 -4.604e-05 -2.608e-05 /
853. O(7) + CO2(213) ⇔ O(7) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.7+6.8+6.4+5.8
log10(k(10 bar)/[mole,m,s]) +6.7+6.8+6.3+5.8
Chebyshev(coeffs=[[12.46,-0.03649,-0.02314,-0.01086],[-0.2664,-0.05695,-0.03572,-0.01639],[-0.427,-0.02338,-0.01385,-0.005584],[-0.2775,0.004517,0.003823,0.002697],[-0.1207,0.0158,0.01035,0.005166],[-0.02418,0.01397,0.008482,0.003613]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17
! Library reaction: Unclassified O(7)+CO2(213)(+M)=O(7)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.246e+01 -3.649e-02 -2.314e-02 -1.086e-02 / CHEB/ -2.664e-01 -5.695e-02 -3.572e-02 -1.639e-02 / CHEB/ -4.270e-01 -2.338e-02 -1.385e-02 -5.584e-03 / CHEB/ -2.775e-01 4.517e-03 3.823e-03 2.697e-03 / CHEB/ -1.207e-01 1.580e-02 1.035e-02 5.166e-03 / CHEB/ -2.418e-02 1.397e-02 8.482e-03 3.613e-03 /
854. CO2(15) + CHO2(125) ⇔ CO(14) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -10.6-4.1-1.9-0.8
log10(k(10 bar)/[mole,m,s]) -10.9-4.3-2.0-0.9
Chebyshev(coeffs=[[-3.981,-0.5225,-0.2257,-0.04172],[9.7,0.4347,0.1321,-0.01888],[0.003876,-0.02838,0.02166,0.02338],[0.01347,0.008852,0.003149,0.004172],[0.01488,0.02496,0.01133,0.001901],[0.003431,0.008868,0.006372,0.002906]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 22.91
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = 22.52
! Library reaction: Unclassified CO2(15)+CHO2(125)(+M)=CO(14)+CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.981e+00 -5.225e-01 -2.257e-01 -4.172e-02 / CHEB/ 9.700e+00 4.347e-01 1.321e-01 -1.888e-02 / CHEB/ 3.876e-03 -2.838e-02 2.166e-02 2.338e-02 / CHEB/ 1.347e-02 8.852e-03 3.149e-03 4.172e-03 / CHEB/ 1.488e-02 2.496e-02 1.133e-02 1.901e-03 / CHEB/ 3.431e-03 8.868e-03 6.372e-03 2.906e-03 /
855. CO2(15) + CHO2(125) ⇔ CO2(213) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.2-13.3-5.7-2.0
log10(k(10 bar)/[mole,m,s]) -36.2-13.4-5.8-2.0
Chebyshev(coeffs=[[-27.23,-0.1862,-0.1153,-0.05148],[33.48,0.1058,0.05861,0.01959],[-0.01888,-0.02609,-0.01207,-0.001587],[-0.005969,0.01617,0.008758,0.002772],[-0.001909,0.01914,0.01187,0.005255],[-0.00332,0.00833,0.005362,0.002586]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CHO2(125)(+M)=CO2(213)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.723e+01 -1.862e-01 -1.153e-01 -5.148e-02 / CHEB/ 3.348e+01 1.058e-01 5.861e-02 1.959e-02 / CHEB/ -1.888e-02 -2.609e-02 -1.207e-02 -1.587e-03 / CHEB/ -5.969e-03 1.617e-02 8.758e-03 2.772e-03 / CHEB/ -1.909e-03 1.914e-02 1.187e-02 5.255e-03 / CHEB/ -3.320e-03 8.330e-03 5.362e-03 2.586e-03 /
856. CO2(15) + CHO2(125) ⇔ OH(8) + C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -46.1-17.7-8.3-3.7
log10(k(10 bar)/[mole,m,s]) -46.1-17.8-8.4-3.7
Chebyshev(coeffs=[[-36.35,-0.1669,-0.1048,-0.04813],[41.44,0.09338,0.05328,0.0194],[0.02573,-0.02119,-0.01012,-0.001671],[-0.02414,0.01613,0.009157,0.003318],[-0.01302,0.01824,0.01145,0.005226],[-0.007865,0.007886,0.005115,0.002503]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 128.18
S298 (cal/mol*K) = 7.88
G298 (kcal/mol) = 125.84
! Library reaction: Unclassified CO2(15)+CHO2(125)(+M)=OH(8)+C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.635e+01 -1.669e-01 -1.048e-01 -4.813e-02 / CHEB/ 4.144e+01 9.338e-02 5.328e-02 1.940e-02 / CHEB/ 2.573e-02 -2.119e-02 -1.012e-02 -1.671e-03 / CHEB/ -2.414e-02 1.613e-02 9.157e-03 3.318e-03 / CHEB/ -1.302e-02 1.824e-02 1.145e-02 5.226e-03 / CHEB/ -7.865e-03 7.886e-03 5.115e-03 2.503e-03 /
857. OH(8) + CHO2(121) ⇔ H2O2(13) + CO(14) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.0+0.5+2.2+3.2
log10(k(10 bar)/[mole,m,s]) -4.0+0.5+2.2+3.2
Chebyshev(coeffs=[[2.798,-0.02534,-0.01721,-0.009161],[6.56,0.03327,0.02248,0.01186],[0.2768,-0.00771,-0.005046,-0.002511],[0.09687,-0.0004011,-0.0003592,-0.0002714],[0.03793,-6.422e-05,-3.721e-05,-1.415e-05],[0.01562,4.327e-05,2.942e-05,1.575e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -37.44
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = -37.13
! Library reaction: Unclassified OH(8)+CHO2(121)(+M)=H2O2(13)+CO(14)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.798e+00 -2.534e-02 -1.721e-02 -9.161e-03 / CHEB/ 6.560e+00 3.327e-02 2.248e-02 1.186e-02 / CHEB/ 2.768e-01 -7.710e-03 -5.046e-03 -2.511e-03 / CHEB/ 9.687e-02 -4.011e-04 -3.592e-04 -2.714e-04 / CHEB/ 3.793e-02 -6.422e-05 -3.721e-05 -1.415e-05 / CHEB/ 1.562e-02 4.327e-05 2.942e-05 1.575e-05 /
858. OH(8) + CHO2(121) ⇔ HO2(12) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.7-0.4+2.0+3.2
log10(k(10 bar)/[mole,m,s]) -7.7-0.4+2.0+3.2
Chebyshev(coeffs=[[-0.7805,-0.006649,-0.004603,-0.002533],[10.77,0.008043,0.005561,0.003053],[-0.09691,-0.001377,-0.0009424,-0.0005087],[-0.01817,-5.345e-05,-4.076e-05,-2.588e-05],[-0.002014,-9.919e-05,-6.846e-05,-3.748e-05],[0.0006533,-1.493e-05,-1.06e-05,-6.073e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 34.39
S298 (cal/mol*K) = 4.05
G298 (kcal/mol) = 33.18
! Library reaction: Unclassified OH(8)+CHO2(121)(+M)=HO2(12)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.805e-01 -6.649e-03 -4.603e-03 -2.533e-03 / CHEB/ 1.077e+01 8.043e-03 5.561e-03 3.053e-03 / CHEB/ -9.691e-02 -1.377e-03 -9.424e-04 -5.087e-04 / CHEB/ -1.817e-02 -5.345e-05 -4.076e-05 -2.588e-05 / CHEB/ -2.014e-03 -9.919e-05 -6.846e-05 -3.748e-05 / CHEB/ 6.533e-04 -1.493e-05 -1.060e-05 -6.073e-06 /
859. CH3(18) + C3H3(635) ⇔ CH2(S)(24) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -7.3-0.6+1.6+2.7
log10(k(10 bar)/[mole,m,s]) -7.8-0.8+1.6+2.7
Chebyshev(coeffs=[[-0.584,-0.5811,-0.2403,-0.0296],[9.843,0.4575,0.1585,-0.006263],[0.1088,0.1495,0.07452,0.0168],[-0.03673,0.001577,0.01521,0.01416],[-0.04101,-0.02853,-0.008454,0.003329],[-0.01872,-0.01876,-0.01091,-0.003109]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 27.57
S298 (cal/mol*K) = -2.80
G298 (kcal/mol) = 28.40
! Library reaction: Unclassified CH3(18)+C3H3(635)(+M)=CH2(S)(24)+C#CC(199)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.840e-01 -5.811e-01 -2.403e-01 -2.960e-02 / CHEB/ 9.843e+00 4.575e-01 1.585e-01 -6.263e-03 / CHEB/ 1.088e-01 1.495e-01 7.452e-02 1.680e-02 / CHEB/ -3.673e-02 1.577e-03 1.521e-02 1.416e-02 / CHEB/ -4.101e-02 -2.853e-02 -8.454e-03 3.329e-03 / CHEB/ -1.872e-02 -1.876e-02 -1.091e-02 -3.109e-03 /
860. CH3(18) + C3H3(635) ⇔ C2H(21) + C2H5(31) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.5-2.6+0.5+2.0
log10(k(10 bar)/[mole,m,s]) -12.8-2.7+0.5+2.0
Chebyshev(coeffs=[[-5.502,-0.338,-0.1772,-0.05218],[14.62,0.2861,0.1382,0.02919],[-0.08618,0.07798,0.04728,0.01961],[-0.06055,-0.009678,0.0005314,0.005734],[-0.03459,-0.01947,-0.009756,-0.002144],[-0.01482,-0.008999,-0.00647,-0.003527]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 45.11
S298 (cal/mol*K) = 2.05
G298 (kcal/mol) = 44.50
! Library reaction: Unclassified CH3(18)+C3H3(635)(+M)=C2H(21)+C2H5(31)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.502e+00 -3.380e-01 -1.772e-01 -5.218e-02 / CHEB/ 1.462e+01 2.861e-01 1.382e-01 2.919e-02 / CHEB/ -8.618e-02 7.798e-02 4.728e-02 1.961e-02 / CHEB/ -6.055e-02 -9.678e-03 5.314e-04 5.734e-03 / CHEB/ -3.459e-02 -1.947e-02 -9.756e-03 -2.144e-03 / CHEB/ -1.482e-02 -8.999e-03 -6.470e-03 -3.527e-03 /
861. CO(14) + C3H5(202) ⇔ CH2CO(27) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.1-3.2+0.6+2.6
log10(k(10 bar)/[mole,m,s]) -14.1-3.2+0.6+2.6
Chebyshev(coeffs=[[-6.436,-0.006044,-0.004195,-0.002318],[15.91,0.001956,0.001354,0.0007446],[0.2095,-0.0007251,-0.0005008,-0.0002744],[0.0512,0.001277,0.000884,0.0004864],[0.01196,0.0009904,0.0006867,0.0003788],[0.0005509,0.0003245,0.000225,0.0001241]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 45.00
S298 (cal/mol*K) = 7.19
G298 (kcal/mol) = 42.85
! Library reaction: Unclassified CO(14)+C3H5(202)(+M)=CH2CO(27)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.436e+00 -6.044e-03 -4.195e-03 -2.318e-03 / CHEB/ 1.591e+01 1.956e-03 1.354e-03 7.446e-04 / CHEB/ 2.095e-01 -7.251e-04 -5.008e-04 -2.744e-04 / CHEB/ 5.120e-02 1.277e-03 8.840e-04 4.864e-04 / CHEB/ 1.196e-02 9.904e-04 6.867e-04 3.788e-04 / CHEB/ 5.509e-04 3.245e-04 2.250e-04 1.241e-04 /
862. CO(14) + C3H5(202) ⇔ C2H2O(128) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.3-12.0-5.0-1.6
log10(k(10 bar)/[mole,m,s]) -33.3-12.0-5.0-1.6
Chebyshev(coeffs=[[-24.5,-0.004603,-0.003197,-0.001769],[31.12,0.0009637,0.0006683,0.0003687],[-0.09974,-0.000419,-0.00029,-0.0001595],[-0.05977,0.001144,0.0007928,0.0004372],[-0.03406,0.0009309,0.0006457,0.0003565],[-0.0192,0.0003363,0.0002333,0.0001288]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 97.86
S298 (cal/mol*K) = 11.62
G298 (kcal/mol) = 94.39
! Library reaction: Unclassified CO(14)+C3H5(202)(+M)=C2H2O(128)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.450e+01 -4.603e-03 -3.197e-03 -1.769e-03 / CHEB/ 3.112e+01 9.637e-04 6.683e-04 3.687e-04 / CHEB/ -9.974e-02 -4.190e-04 -2.900e-04 -1.595e-04 / CHEB/ -5.977e-02 1.144e-03 7.928e-04 4.372e-04 / CHEB/ -3.406e-02 9.309e-04 6.457e-04 3.565e-04 / CHEB/ -1.920e-02 3.363e-04 2.333e-04 1.288e-04 /
863. CO2(15) + CH3(18) ⇔ CO2(213) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.2-13.4-5.8-2.1
log10(k(10 bar)/[mole,m,s]) -36.2-13.4-5.8-2.1
Chebyshev(coeffs=[[-27.19,-0.004041,-0.002806,-0.001551],[33.42,0.003186,0.002207,0.001217],[0.0009872,-0.001777,-0.00123,-0.0006772],[-0.01355,0.000381,0.0002626,0.0001434],[-0.01228,0.000172,0.0001202,6.709e-05],[-0.007865,0.0001653,0.0001149,6.367e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH3(18)(+M)=CO2(213)+CH3(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.719e+01 -4.041e-03 -2.806e-03 -1.551e-03 / CHEB/ 3.342e+01 3.186e-03 2.207e-03 1.217e-03 / CHEB/ 9.872e-04 -1.777e-03 -1.230e-03 -6.772e-04 / CHEB/ -1.355e-02 3.810e-04 2.626e-04 1.434e-04 / CHEB/ -1.228e-02 1.720e-04 1.202e-04 6.709e-05 / CHEB/ -7.865e-03 1.653e-04 1.149e-04 6.367e-05 / DUPLICATE
864. H(6) + CH2O3(747) ⇔ O(7) + CH3O2(749) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.3-13.4-5.8-2.0
log10(k(10 bar)/[mole,m,s]) -36.3-13.4-5.8-2.0
Chebyshev(coeffs=[[-27.28,-0.002355,-0.001637,-0.000907],[33.59,0.0003071,0.0002138,0.0001187],[-0.05899,0.0008483,0.0005893,0.0003262],[-0.03437,0.0007444,0.000517,0.000286],[-0.008145,0.0003058,0.0002124,0.0001175],[9.071e-05,-7.33e-05,-5.075e-05,-2.793e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.09
S298 (cal/mol*K) = 13.54
G298 (kcal/mol) = 100.06
! Library reaction: Unclassified H(6)+CH2O3(747)(+M)=O(7)+CH3O2(749)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.728e+01 -2.355e-03 -1.637e-03 -9.070e-04 / CHEB/ 3.359e+01 3.071e-04 2.138e-04 1.187e-04 / CHEB/ -5.899e-02 8.483e-04 5.893e-04 3.262e-04 / CHEB/ -3.437e-02 7.444e-04 5.170e-04 2.860e-04 / CHEB/ -8.145e-03 3.058e-04 2.124e-04 1.175e-04 / CHEB/ 9.071e-05 -7.330e-05 -5.075e-05 -2.793e-05 /
865. H(6) + CH2O3(747) ⇔ OH(8) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.1+1.3+2.3+2.5
log10(k(10 bar)/[mole,m,s]) -3.5+1.1+2.2+2.5
Chebyshev(coeffs=[[2.71,-0.4089,-0.1988,-0.04777],[6.776,0.2726,0.1212,0.01795],[-0.6522,0.105,0.05249,0.01404],[-0.2061,0.03518,0.01975,0.007452],[-0.07465,0.001593,0.003286,0.003098],[-0.03431,-0.01173,-0.004074,0.0004609]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 12.52
S298 (cal/mol*K) = 12.06
G298 (kcal/mol) = 8.92
! Library reaction: Unclassified H(6)+CH2O3(747)(+M)=OH(8)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.710e+00 -4.089e-01 -1.988e-01 -4.777e-02 / CHEB/ 6.776e+00 2.726e-01 1.212e-01 1.795e-02 / CHEB/ -6.522e-01 1.050e-01 5.249e-02 1.404e-02 / CHEB/ -2.061e-01 3.518e-02 1.975e-02 7.452e-03 / CHEB/ -7.465e-02 1.593e-03 3.286e-03 3.098e-03 / CHEB/ -3.431e-02 -1.173e-02 -4.074e-03 4.609e-04 /
866. CHO3(309) + C2H5(31) ⇔ CH2O3(747) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.7+8.0+8.3
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -74.12
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -72.00
! Library reaction: Unclassified CHO3(309)+C2H5(31)=CH2O3(747)+C2H4(29) 9.198240e+07 1.910 0.000
867. C2H2O(128) + C3H3(635) ⇔ HCCO(20) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.6+5.7+5.6
Arrhenius(A=(1.35925e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(5.074,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -38.55
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -36.38
! Library reaction: Unclassified C2H2O(128)+C3H3(635)=HCCO(20)+C#CC(199) 1.359246e+18 -1.804 5.074
868. C2H2O(171) + C3H3(635) ⇔ HCCO(20) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -34.65
! Library reaction: Unclassified C2H2O(171)+C3H3(635)=HCCO(20)+C#CC(199) 2.558520e+10 0.526 0.000
869. CH3(18) + C#CC(199) ⇔ CH2(S)(24) + C3H5(201) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -28.6-10.6-4.8-1.9
log10(k(10 bar)/[mole,m,s]) -28.6-10.6-4.8-1.9
Chebyshev(coeffs=[[-20.36,-0.006588,-0.004562,-0.002511],[26.39,0.007689,0.005317,0.002921],[-0.1532,-0.001102,-0.0007543,-0.0004072],[-0.05491,-0.0005032,-0.000351,-0.0001957],[-0.02231,-0.0001069,-7.485e-05,-4.195e-05],[-0.009874,5.865e-05,4.065e-05,2.24e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 83.69
S298 (cal/mol*K) = 5.25
G298 (kcal/mol) = 82.13
! Library reaction: Unclassified CH3(18)+C#CC(199)(+M)=CH2(S)(24)+C3H5(201)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.036e+01 -6.588e-03 -4.562e-03 -2.511e-03 / CHEB/ 2.639e+01 7.689e-03 5.317e-03 2.921e-03 / CHEB/ -1.532e-01 -1.102e-03 -7.543e-04 -4.072e-04 / CHEB/ -5.491e-02 -5.032e-04 -3.510e-04 -1.957e-04 / CHEB/ -2.231e-02 -1.069e-04 -7.485e-05 -4.195e-05 / CHEB/ -9.874e-03 5.865e-05 4.065e-05 2.240e-05 /
870. CO2(15) + CO2(15) ⇔ O(7) + C2O3(295) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -93.1-42.1-24.8-16.1
log10(k(10 bar)/[mole,m,s]) -93.1-42.1-24.8-16.1
Chebyshev(coeffs=[[-79.93,-0.004677,-0.003248,-0.001797],[74.54,-0.0002316,-0.00016,-8.773e-05],[0.461,0.001032,0.0007157,0.0003948],[0.09514,0.0006602,0.0004576,0.0002522],[0.01583,0.0002528,0.0001753,9.675e-05],[0.0002868,4.319e-05,3.009e-05,1.673e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 227.13
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = 226.50
! Library reaction: Unclassified CO2(15)+CO2(15)(+M)=O(7)+C2O3(295)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -7.993e+01 -4.677e-03 -3.248e-03 -1.797e-03 / CHEB/ 7.454e+01 -2.316e-04 -1.600e-04 -8.773e-05 / CHEB/ 4.610e-01 1.032e-03 7.157e-04 3.948e-04 / CHEB/ 9.514e-02 6.602e-04 4.576e-04 2.522e-04 / CHEB/ 1.583e-02 2.528e-04 1.753e-04 9.675e-05 / CHEB/ 2.868e-04 4.319e-05 3.009e-05 1.673e-05 /
871. CO2(15) + CH2CO(27) ⇔ CH2(T)(17) + C2O3(295) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -70.8-30.9-17.4-10.6
log10(k(10 bar)/[mole,m,s]) -70.8-30.9-17.4-10.6
Chebyshev(coeffs=[[-59.23,-0.007322,-0.005079,-0.002803],[58.39,0.002572,0.00178,0.0009791],[0.3128,0.001338,0.0009269,0.0005104],[0.0772,0.0004195,0.0002912,0.000161],[0.01668,0.0001068,7.45e-05,4.148e-05],[0.0007401,2.121e-05,1.492e-05,8.423e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 178.68
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = 178.31
! Library reaction: Unclassified CO2(15)+CH2CO(27)(+M)=CH2(T)(17)+C2O3(295)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.923e+01 -7.322e-03 -5.079e-03 -2.803e-03 / CHEB/ 5.839e+01 2.572e-03 1.780e-03 9.791e-04 / CHEB/ 3.128e-01 1.338e-03 9.269e-04 5.104e-04 / CHEB/ 7.720e-02 4.195e-04 2.912e-04 1.610e-04 / CHEB/ 1.668e-02 1.068e-04 7.450e-05 4.148e-05 / CHEB/ 7.401e-04 2.121e-05 1.492e-05 8.423e-06 /
872. CO(14) + CHO2(125) ⇔ H(6) + C2O3(295) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.8-17.5-10.2-6.6
log10(k(10 bar)/[mole,m,s]) -39.8-17.5-10.2-6.6
Chebyshev(coeffs=[[-30.85,-0.004978,-0.00345,-0.001902],[32.55,0.005975,0.004136,0.002275],[-0.09739,-0.001822,-0.001256,-0.0006861],[-0.09201,0.0004005,0.0002743,0.0001482],[-0.04298,0.0002089,0.000146,8.161e-05],[-0.01563,8.783e-05,6.094e-05,3.366e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 101.21
S298 (cal/mol*K) = -14.13
G298 (kcal/mol) = 105.42
! Library reaction: Unclassified CO(14)+CHO2(125)(+M)=H(6)+C2O3(295)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.085e+01 -4.978e-03 -3.450e-03 -1.902e-03 / CHEB/ 3.255e+01 5.975e-03 4.136e-03 2.275e-03 / CHEB/ -9.739e-02 -1.822e-03 -1.256e-03 -6.861e-04 / CHEB/ -9.201e-02 4.005e-04 2.743e-04 1.482e-04 / CHEB/ -4.298e-02 2.089e-04 1.460e-04 8.161e-05 / CHEB/ -1.563e-02 8.783e-05 6.094e-05 3.366e-05 /
873. C2O3(295) ⇔ CO(14) + CO2(213) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.0+9.2+9.5+9.5
log10(k(10 bar)/[mole,m,s]) +7.2+9.9+10.3+10.4
Chebyshev(coeffs=[[6.851,0.9162,-0.1388,0.006719],[3.184,0.8274,-0.0009041,-0.04048],[-0.3841,0.1982,0.05968,-0.002389],[-0.2127,-0.01941,0.02397,0.009522],[-0.03022,-0.03711,-0.003032,0.003512],[0.02217,-0.01201,-0.005867,-0.0009312]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 4.31
S298 (cal/mol*K) = 42.42
G298 (kcal/mol) = -8.33
! Library reaction: Unclassified C2O3(295)(+M)=CO(14)+CO2(213)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.851e+00 9.162e-01 -1.388e-01 6.719e-03 / CHEB/ 3.184e+00 8.274e-01 -9.041e-04 -4.048e-02 / CHEB/ -3.841e-01 1.982e-01 5.968e-02 -2.389e-03 / CHEB/ -2.127e-01 -1.941e-02 2.397e-02 9.522e-03 / CHEB/ -3.022e-02 -3.711e-02 -3.032e-03 3.512e-03 / CHEB/ 2.217e-02 -1.201e-02 -5.867e-03 -9.312e-04 /
874. C2O3(295) ⇔ C2O3(1082) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.8+9.6+9.1+8.6
log10(k(10 bar)/[mole,m,s]) +10.8+10.7+10.3+10.0
Chebyshev(coeffs=[[9.409,2.193,0.003295,-0.008265],[-0.3556,0.3399,0.0095,-0.01454],[-0.4797,0.2308,0.01382,-0.009553],[-0.2402,0.1201,0.01308,-0.004131],[-0.06605,0.04765,0.007322,-0.0007013],[-0.006713,0.01516,0.00143,0.0002289]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -17.04
S298 (cal/mol*K) = 9.85
G298 (kcal/mol) = -19.97
! Library reaction: Unclassified C2O3(295)(+M)=C2O3(1082)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.409e+00 2.193e+00 3.295e-03 -8.265e-03 / CHEB/ -3.556e-01 3.399e-01 9.500e-03 -1.454e-02 / CHEB/ -4.797e-01 2.308e-01 1.382e-02 -9.553e-03 / CHEB/ -2.402e-01 1.201e-01 1.308e-02 -4.131e-03 / CHEB/ -6.605e-02 4.765e-02 7.322e-03 -7.013e-04 / CHEB/ -6.713e-03 1.516e-02 1.430e-03 2.289e-04 /
875. C2O3(295) ⇔ C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+7.1+6.6+6.1
log10(k(10 bar)/[mole,m,s]) +7.3+8.4+8.2+7.9
Chebyshev(coeffs=[[6.034,2.427,-0.01836,-0.01457],[0.6898,0.6876,-0.01544,-0.02401],[-0.5095,0.3604,0.01027,-0.01035],[-0.3753,0.1195,0.008231,0.001567],[-0.116,0.0225,-0.004703,0.004506],[-0.005951,0.003122,-0.008852,0.002113]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 2.47
S298 (cal/mol*K) = 9.36
G298 (kcal/mol) = -0.32
! Library reaction: Unclassified C2O3(295)(+M)=C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.034e+00 2.427e+00 -1.836e-02 -1.457e-02 / CHEB/ 6.898e-01 6.876e-01 -1.544e-02 -2.401e-02 / CHEB/ -5.095e-01 3.604e-01 1.027e-02 -1.035e-02 / CHEB/ -3.753e-01 1.195e-01 8.231e-03 1.567e-03 / CHEB/ -1.160e-01 2.250e-02 -4.703e-03 4.506e-03 / CHEB/ -5.951e-03 3.122e-03 -8.852e-03 2.113e-03 /
876. CO2(15) + CH3(18) ⇔ CHO2(125) + CH2(S)(24) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -46.8-20.0-10.9-6.2
log10(k(10 bar)/[mole,m,s]) -46.9-20.0-10.9-6.2
Chebyshev(coeffs=[[-37.05,-0.01216,-0.008402,-0.004608],[39.25,0.009726,0.006695,0.003649],[0.2795,-0.0001492,-8.221e-05,-2.595e-05],[0.07873,0.001816,0.001251,0.0006818],[0.02248,0.0003872,0.0002705,0.0001512],[0.005748,-0.0004238,-0.0002924,-0.0001601]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 118.19
S298 (cal/mol*K) = 7.90
G298 (kcal/mol) = 115.84
! Library reaction: Unclassified CO2(15)+CH3(18)(+M)=CHO2(125)+CH2(S)(24)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.705e+01 -1.216e-02 -8.402e-03 -4.608e-03 / CHEB/ 3.925e+01 9.726e-03 6.695e-03 3.649e-03 / CHEB/ 2.795e-01 -1.492e-04 -8.221e-05 -2.595e-05 / CHEB/ 7.873e-02 1.816e-03 1.251e-03 6.818e-04 / CHEB/ 2.248e-02 3.872e-04 2.705e-04 1.512e-04 / CHEB/ 5.748e-03 -4.238e-04 -2.924e-04 -1.601e-04 /
877. CO2(15) + CH3(18) ⇔ CO2(213) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.0-13.1-5.5-1.8
log10(k(10 bar)/[mole,m,s]) -36.0-13.1-5.5-1.8
Chebyshev(coeffs=[[-26.93,-0.01567,-0.0108,-0.0059],[33.44,0.01331,0.009129,0.004944],[-0.005119,-0.001028,-0.0006674,-0.0003269],[-0.01406,0.002294,0.001571,0.0008486],[-0.01258,0.0004336,0.0003052,0.0001725],[-0.008202,-0.0004914,-0.0003389,-0.0001853]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+CH3(18)(+M)=CO2(213)+CH3(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.693e+01 -1.567e-02 -1.080e-02 -5.900e-03 / CHEB/ 3.344e+01 1.331e-02 9.129e-03 4.944e-03 / CHEB/ -5.119e-03 -1.028e-03 -6.674e-04 -3.269e-04 / CHEB/ -1.406e-02 2.294e-03 1.571e-03 8.486e-04 / CHEB/ -1.258e-02 4.336e-04 3.052e-04 1.725e-04 / CHEB/ -8.202e-03 -4.914e-04 -3.389e-04 -1.853e-04 / DUPLICATE
878. CHO3(520) ⇔ CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+5.7+7.4+8.2
Arrhenius(A=(4.72906e+10,'s^-1'), n=0, Ea=(22.631,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -65.98
! Library reaction: Unclassified CHO3(520)=CHO3(309) 4.729062e+10 0.000 22.631
879. OH(8) + CO2(213) ⇔ CHO3(520) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -40.88
S298 (cal/mol*K) = -38.78
G298 (kcal/mol) = -29.32
! Library reaction: Unclassified OH(8)+CO2(213)=CHO3(520) 4.000000e+13 0.000 0.000
880. HO2(12) + CO(14) ⇔ CHO3(520) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8-0.6+0.1+0.5
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(9.886,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 1.44
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = 12.09
! Library reaction: Unclassified HO2(12)+CO(14)=CHO3(520) 3.410000e+07 0.000 9.886
881. OH(8) + CO2(15) ⇔ CHO3(520) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.9-8.3-3.8-1.6
Arrhenius(A=(4.3615e+14,'cm^3/(mol*s)'), n=-0.99, Ea=(63.794,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 63.25
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 71.84
! Library reaction: Unclassified OH(8)+CO2(15)=CHO3(520) 4.361500e+14 -0.990 63.794
882. CO3(1196) ⇔ O(7) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.5+4.6+6.1+6.7
log10(k(10 bar)/[mole,m,s]) -1.0+4.9+6.4+6.8
Chebyshev(coeffs=[[-1.387,1.031,-0.2367,-0.005405],[8.991,-0.3999,0.009477,0.02633],[-0.6264,-0.06977,0.006959,0.005882],[-0.2053,-0.03947,0.002193,0.007169],[-0.06464,-0.02739,0.006177,0.004417],[-0.02021,-0.01345,0.006314,0.001695]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 3.41
S298 (cal/mol*K) = 28.30
G298 (kcal/mol) = -5.02
! Library reaction: Unclassified CO3(1196)(+M)=O(7)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.387e+00 1.031e+00 -2.367e-01 -5.405e-03 / CHEB/ 8.991e+00 -3.999e-01 9.477e-03 2.633e-02 / CHEB/ -6.264e-01 -6.977e-02 6.959e-03 5.882e-03 / CHEB/ -2.053e-01 -3.947e-02 2.193e-03 7.169e-03 / CHEB/ -6.464e-02 -2.739e-02 6.177e-03 4.417e-03 / CHEB/ -2.021e-02 -1.345e-02 6.314e-03 1.695e-03 /
883. OH(8) + C3H3(635) ⇔ CH2OH(32) + C2H(21) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.3-0.6+2.2+3.6
log10(k(10 bar)/[mole,m,s]) -9.4-0.6+2.2+3.6
Chebyshev(coeffs=[[-2.278,-0.21,-0.1233,-0.0489],[12.8,0.1853,0.1039,0.03639],[-0.0524,0.0423,0.02808,0.01421],[-0.05421,-0.007353,-0.002304,0.001095],[-0.02911,-0.01114,-0.00658,-0.002597],[-0.01331,-0.005308,-0.003696,-0.002026]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 38.64
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = 37.23
! Library reaction: Unclassified OH(8)+C3H3(635)(+M)=CH2OH(32)+C2H(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.278e+00 -2.100e-01 -1.233e-01 -4.890e-02 / CHEB/ 1.280e+01 1.853e-01 1.039e-01 3.639e-02 / CHEB/ -5.240e-02 4.230e-02 2.808e-02 1.421e-02 / CHEB/ -5.421e-02 -7.353e-03 -2.304e-03 1.095e-03 / CHEB/ -2.911e-02 -1.114e-02 -6.580e-03 -2.597e-03 / CHEB/ -1.331e-02 -5.308e-03 -3.696e-03 -2.026e-03 /
884. C2HO2(133) ⇔ CO(14) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+9.0+9.3+9.3
log10(k(10 bar)/[mole,m,s]) +8.9+10.0+10.3+10.3
Chebyshev(coeffs=[[7.966,1.777,-0.06545,-0.01129],[1.559,0.265,0.07047,0.009602],[-0.1173,-0.03229,-0.003535,0.001173],[-0.02516,-0.01029,-0.002124,1.404e-05],[-0.03238,-0.0041,3.998e-05,0.0003561],[-0.03813,-0.0007027,-3.965e-05,2.707e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = 33.61
G298 (kcal/mol) = -11.32
! Library reaction: Unclassified C2HO2(133)(+M)=CO(14)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.966e+00 1.777e+00 -6.545e-02 -1.129e-02 / CHEB/ 1.559e+00 2.650e-01 7.047e-02 9.602e-03 / CHEB/ -1.173e-01 -3.229e-02 -3.535e-03 1.173e-03 / CHEB/ -2.516e-02 -1.029e-02 -2.124e-03 1.404e-05 / CHEB/ -3.238e-02 -4.100e-03 3.998e-05 3.561e-04 / CHEB/ -3.813e-02 -7.027e-04 -3.965e-05 2.707e-05 /
885. C2HO2(133) ⇔ O(7) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -44.4-18.9-10.5-6.5
log10(k(10 bar)/[mole,m,s]) -43.4-17.9-9.5-5.5
Chebyshev(coeffs=[[-41.03,2,-5.355e-07,-2.968e-07],[37.13,5.834e-07,4.053e-07,2.244e-07],[-0.07746,-1.304e-07,-9.059e-08,-5.015e-08],[-0.09263,1.803e-08,1.257e-08,7.004e-09],[-0.08326,3.319e-08,2.31e-08,1.283e-08],[-0.06354,3.304e-08,2.299e-08,1.276e-08]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 117.08
S298 (cal/mol*K) = 30.19
G298 (kcal/mol) = 108.08
! Library reaction: Unclassified C2HO2(133)(+M)=O(7)+HCCO(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.103e+01 2.000e+00 -5.355e-07 -2.968e-07 / CHEB/ 3.713e+01 5.834e-07 4.053e-07 2.244e-07 / CHEB/ -7.746e-02 -1.304e-07 -9.059e-08 -5.015e-08 / CHEB/ -9.263e-02 1.803e-08 1.257e-08 7.004e-09 / CHEB/ -8.326e-02 3.319e-08 2.310e-08 1.283e-08 / CHEB/ -6.354e-02 3.304e-08 2.299e-08 1.276e-08 /
886. CHO2(125) + C2H2O(128) ⇔ CO2(15) + CH3CO(33) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.0
Arrhenius(A=(1.54556e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -94.43
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -91.54
! Library reaction: Unclassified CHO2(125)+C2H2O(128)=CO2(15)+CH3CO(33) 1.545560e+07 1.757 0.000
887. CHO2(121) + C2H2O(128) ⇔ CO2(15) + CH3CO(33) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.5+6.8+7.0
Arrhenius(A=(1.54556e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -107.56
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -104.62
! Library reaction: Unclassified CHO2(121)+C2H2O(128)=CO2(15)+CH3CO(33) 1.545560e+07 1.757 0.000
888. CHO3(309) + CH3O2(749) ⇔ CH2O2(77) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.5+7.9+8.1
Arrhenius(A=(6.13216e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -98.93
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -96.43
! Library reaction: Unclassified CHO3(309)+CH3O2(749)=CH2O2(77)+CH2O3(747) 6.132160e+07 1.910 0.000
889. CO2(15) + CH2O(19) ⇔ CO3(268) + CH2(T)(17) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -82.4-36.7-21.2-13.3
log10(k(10 bar)/[mole,m,s]) -82.4-36.7-21.2-13.3
Chebyshev(coeffs=[[-69.91,-6.425e-05,-4.472e-05,-2.483e-05],[66.75,-0.000103,-7.17e-05,-3.98e-05],[0.4338,-6.754e-05,-4.701e-05,-2.61e-05],[0.118,-3.894e-05,-2.71e-05,-1.504e-05],[0.02548,-2.031e-05,-1.414e-05,-7.846e-06],[0.006163,-9.664e-06,-6.724e-06,-3.732e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 202.20
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = 199.88
! Library reaction: Unclassified CO2(15)+CH2O(19)(+M)=CO3(268)+CH2(T)(17)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.991e+01 -6.425e-05 -4.472e-05 -2.483e-05 / CHEB/ 6.675e+01 -1.030e-04 -7.170e-05 -3.980e-05 / CHEB/ 4.338e-01 -6.754e-05 -4.701e-05 -2.610e-05 / CHEB/ 1.180e-01 -3.894e-05 -2.710e-05 -1.504e-05 / CHEB/ 2.548e-02 -2.031e-05 -1.414e-05 -7.846e-06 / CHEB/ 6.163e-03 -9.664e-06 -6.724e-06 -3.732e-06 /
890. CO2(15) + CO2(15) ⇔ CO(14) + CO3(268) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -62.2-29.0-18.0-12.5
log10(k(10 bar)/[mole,m,s]) -62.2-29.0-18.0-12.6
Chebyshev(coeffs=[[-51.79,-0.01717,-0.01184,-0.006465],[48.57,0.01215,0.008323,0.004501],[-0.01333,0.0002634,0.0002045,0.0001328],[-0.02481,9.978e-05,6.934e-05,3.841e-05],[-0.01692,1.994e-05,1.406e-05,7.965e-06],[-0.008516,1.44e-06,1.079e-06,6.693e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 150.29
S298 (cal/mol*K) = 9.55
G298 (kcal/mol) = 147.45
! Library reaction: Unclassified CO2(15)+CO2(15)(+M)=CO(14)+CO3(268)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.179e+01 -1.717e-02 -1.184e-02 -6.465e-03 / CHEB/ 4.857e+01 1.215e-02 8.323e-03 4.501e-03 / CHEB/ -1.333e-02 2.634e-04 2.045e-04 1.328e-04 / CHEB/ -2.481e-02 9.978e-05 6.934e-05 3.841e-05 / CHEB/ -1.692e-02 1.994e-05 1.406e-05 7.965e-06 / CHEB/ -8.516e-03 1.440e-06 1.079e-06 6.693e-07 /
891. OH(8) + CO2(15) ⇔ H(6) + CO3(268) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -48.1-21.2-12.8-8.9
log10(k(10 bar)/[mole,m,s]) -48.1-21.2-12.8-8.9
Chebyshev(coeffs=[[-38.98,-0.004149,-0.002865,-0.00157],[39.4,-0.004526,-0.003111,-0.001691],[-0.6486,-0.001049,-0.0007028,-0.0003653],[-0.2542,-0.0002437,-0.0001517,-6.797e-05],[-0.07767,-0.000427,-0.0002849,-0.0001469],[-0.02241,-0.0004086,-0.0002758,-0.0001453]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 125.79
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = 126.72
! Library reaction: Unclassified OH(8)+CO2(15)(+M)=H(6)+CO3(268)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.898e+01 -4.149e-03 -2.865e-03 -1.570e-03 / CHEB/ 3.940e+01 -4.526e-03 -3.111e-03 -1.691e-03 / CHEB/ -6.486e-01 -1.049e-03 -7.028e-04 -3.653e-04 / CHEB/ -2.542e-01 -2.437e-04 -1.517e-04 -6.797e-05 / CHEB/ -7.767e-02 -4.270e-04 -2.849e-04 -1.469e-04 / CHEB/ -2.241e-02 -4.086e-04 -2.758e-04 -1.453e-04 /
892. CHO3(309) ⇔ H(6) + CO3(268) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.0-16.6-7.3-2.6
log10(k(10 bar)/[mole,m,s]) -44.0-15.6-6.3-1.6
Chebyshev(coeffs=[[-41.38,1.996,-0.002838,-0.001555],[41.76,-0.004457,-0.003063,-0.001666],[-0.1911,-0.0009973,-0.0006674,-0.0003463],[-0.04572,-0.0002096,-0.0001286,-5.567e-05],[0.02686,-0.0004055,-0.0002703,-0.0001393],[0.02159,-0.0003951,-0.0002667,-0.0001406]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 128.77
S298 (cal/mol*K) = 26.57
G298 (kcal/mol) = 120.85
! Library reaction: Unclassified CHO3(309)(+M)=H(6)+CO3(268)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.138e+01 1.996e+00 -2.838e-03 -1.555e-03 / CHEB/ 4.176e+01 -4.457e-03 -3.063e-03 -1.666e-03 / CHEB/ -1.911e-01 -9.973e-04 -6.674e-04 -3.463e-04 / CHEB/ -4.572e-02 -2.096e-04 -1.286e-04 -5.567e-05 / CHEB/ 2.686e-02 -4.055e-04 -2.703e-04 -1.393e-04 / CHEB/ 2.159e-02 -3.951e-04 -2.667e-04 -1.406e-04 /
893. CO3(268) + HCO(16) ⇔ CO(14) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+7.7+7.1+6.7
Arrhenius(A=(3.72e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -113.09
S298 (cal/mol*K) = -5.55
G298 (kcal/mol) = -111.43
! Library reaction: Unclassified CO3(268)+HCO(16)=CO(14)+CHO3(309) 3.720000e+23 -3.290 0.000
894. CO3(268) + CHO2(125) ⇔ CO2(15) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.4+7.7+8.0
Arrhenius(A=(4.59912e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -127.38
S298 (cal/mol*K) = -8.22
G298 (kcal/mol) = -124.93
! Library reaction: Unclassified CO3(268)+CHO2(125)=CO2(15)+CHO3(309) 4.599120e+07 1.910 0.000
895. CO3(268) + CHO2(121) ⇔ CO2(15) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.5
Arrhenius(A=(3.26322e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -140.51
S298 (cal/mol*K) = -8.41
G298 (kcal/mol) = -138.01
! Library reaction: Unclassified CO3(268)+CHO2(121)=CO2(15)+CHO3(309) 3.263220e+10 0.590 0.000
896. H2O(3) + CO3(268) ⇔ OH(8) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.2
Arrhenius(A=(766392,'cm^3/(mol*s)'), n=2.339, Ea=(3.657,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -10.01
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -9.93
! Library reaction: Unclassified H2O(3)+CO3(268)=OH(8)+CHO3(309) 7.663920e+05 2.339 3.657
897. H2(9) + CO3(268) ⇔ H(6) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.1+6.6+6.9
Arrhenius(A=(427493,'cm^3/(mol*s)'), n=2.226, Ea=(0.925,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -24.57
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = -23.68
! Library reaction: Unclassified H2(9)+CO3(268)=H(6)+CHO3(309) 4.274928e+05 2.226 0.925
898. OH(8) + CO2(213) ⇔ H(6) + CO3(268) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.2+0.2+2.2+3.2
log10(k(10 bar)/[mole,m,s]) -6.2+0.2+2.2+3.2
Chebyshev(coeffs=[[0.7768,-0.005906,-0.004084,-0.002243],[9.019,-0.005891,-0.004064,-0.002223],[0.08974,0.00109,0.0007614,0.0004254],[-0.08592,0.00299,0.002065,0.001131],[-0.02464,0.001402,0.0009616,0.0005209],[0.02477,-0.000349,-0.0002446,-0.0001372]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 21.66
S298 (cal/mol*K) = -13.04
G298 (kcal/mol) = 25.55
! Library reaction: Unclassified OH(8)+CO2(213)(+M)=H(6)+CO3(268)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.768e-01 -5.906e-03 -4.084e-03 -2.243e-03 / CHEB/ 9.019e+00 -5.891e-03 -4.064e-03 -2.223e-03 / CHEB/ 8.974e-02 1.090e-03 7.614e-04 4.254e-04 / CHEB/ -8.592e-02 2.990e-03 2.065e-03 1.131e-03 / CHEB/ -2.464e-02 1.402e-03 9.616e-04 5.209e-04 / CHEB/ 2.477e-02 -3.490e-04 -2.446e-04 -1.372e-04 /
899. CO3(268) ⇔ O(7) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+8.9+8.9+8.7
log10(k(10 bar)/[mole,m,s]) +8.5+9.4+9.2+8.9
Chebyshev(coeffs=[[7.51,1.171,-0.2371,-0.01398],[1.393,-0.3134,-0.02073,0.02019],[-0.4561,-0.07738,-0.008223,0.00873],[-0.1641,-0.05821,6.281e-05,0.01045],[-0.0515,-0.03666,0.008845,0.006511],[-0.03095,-0.01519,0.009836,0.002636]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -22.99
S298 (cal/mol*K) = 25.05
G298 (kcal/mol) = -30.45
! Library reaction: Unclassified CO3(268)(+M)=O(7)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.510e+00 1.171e+00 -2.371e-01 -1.398e-02 / CHEB/ 1.393e+00 -3.134e-01 -2.073e-02 2.019e-02 / CHEB/ -4.561e-01 -7.738e-02 -8.223e-03 8.730e-03 / CHEB/ -1.641e-01 -5.821e-02 6.281e-05 1.045e-02 / CHEB/ -5.150e-02 -3.666e-02 8.845e-03 6.511e-03 / CHEB/ -3.095e-02 -1.519e-02 9.836e-03 2.636e-03 /
900. O(7) + CHO2(125) ⇔ H(6) + CO3(268) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -6.2+0.4+2.5+3.5
log10(k(10 bar)/[mole,m,s]) -6.2+0.4+2.5+3.5
Chebyshev(coeffs=[[0.7521,-0.005027,-0.00348,-0.001915],[9.412,-0.004465,-0.003085,-0.001691],[0.07488,0.001765,0.001225,0.000677],[-0.08446,0.002998,0.00207,0.001134],[-0.01676,0.001146,0.0007859,0.0004257],[0.03178,-0.0005184,-0.0003605,-0.0001998]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 24.37
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = 26.37
! Library reaction: Unclassified O(7)+CHO2(125)(+M)=H(6)+CO3(268)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.521e-01 -5.027e-03 -3.480e-03 -1.915e-03 / CHEB/ 9.412e+00 -4.465e-03 -3.085e-03 -1.691e-03 / CHEB/ 7.488e-02 1.765e-03 1.225e-03 6.770e-04 / CHEB/ -8.446e-02 2.998e-03 2.070e-03 1.134e-03 / CHEB/ -1.676e-02 1.146e-03 7.859e-04 4.257e-04 / CHEB/ 3.178e-02 -5.184e-04 -3.605e-04 -1.998e-04 /
901. CO3(268) ⇔ CO3(1196) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.7+9.6+9.4+9.2
log10(k(10 bar)/[mole,m,s]) +10.7+10.6+10.4+10.3
Chebyshev(coeffs=[[9.495,2.079,-0.0261,0.0008127],[-0.1503,0.1278,-0.04556,0.003147],[-0.2599,0.06413,-0.02981,0.005494],[-0.07842,0.01353,-0.01381,0.005858],[0.00389,-0.008015,-0.003506,0.004327],[0.004352,-0.01037,0.000861,0.002426]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -26.40
S298 (cal/mol*K) = -3.25
G298 (kcal/mol) = -25.43
! Library reaction: Unclassified CO3(268)(+M)=CO3(1196)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.495e+00 2.079e+00 -2.610e-02 8.127e-04 / CHEB/ -1.503e-01 1.278e-01 -4.556e-02 3.147e-03 / CHEB/ -2.599e-01 6.413e-02 -2.981e-02 5.494e-03 / CHEB/ -7.842e-02 1.353e-02 -1.381e-02 5.858e-03 / CHEB/ 3.890e-03 -8.015e-03 -3.506e-03 4.327e-03 / CHEB/ 4.352e-03 -1.037e-02 8.610e-04 2.426e-03 /
902. O(7) + CO2(213) ⇔ CO3(1196) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.4+3.8+4.1+3.9
log10(k(10 bar)/[mole,m,s]) +3.4+4.8+5.0+4.9
Chebyshev(coeffs=[[8.583,1.959,-0.02603,-0.01208],[1.532,-0.06574,-0.04101,-0.01861],[-0.07801,-0.03009,-0.01787,-0.007245],[-0.2047,0.0003797,0.001376,0.001714],[-0.1076,0.01394,0.00928,0.004757],[-0.02566,0.01361,0.008295,0.003558]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -107.54
S298 (cal/mol*K) = -38.24
G298 (kcal/mol) = -96.15
! Library reaction: Unclassified O(7)+CO2(213)(+M)=CO3(1196)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.583e+00 1.959e+00 -2.603e-02 -1.208e-02 / CHEB/ 1.532e+00 -6.574e-02 -4.101e-02 -1.861e-02 / CHEB/ -7.801e-02 -3.009e-02 -1.787e-02 -7.245e-03 / CHEB/ -2.047e-01 3.797e-04 1.376e-03 1.714e-03 / CHEB/ -1.076e-01 1.394e-02 9.280e-03 4.757e-03 / CHEB/ -2.566e-02 1.361e-02 8.295e-03 3.558e-03 /
903. CHO3(309) + CH2OH(32) ⇔ CH2O(19) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.2+7.6+7.8
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.08
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = -77.85
! Library reaction: Unclassified CHO3(309)+CH2OH(32)=CH2O(19)+CH2O3(747) 3.066080e+07 1.910 0.000
904. CHO3(309) + CH3O(26) ⇔ CH2O(19) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.7+8.0+8.3
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.16
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -87.63
! Library reaction: Unclassified CHO3(309)+CH3O(26)=CH2O(19)+CH2O3(747) 9.198240e+07 1.910 0.000
905. O(7) + CO2(213) ⇔ CO3(268) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.9+4.7+5.0+4.8
log10(k(10 bar)/[mole,m,s]) +3.9+5.7+5.9+5.8
Chebyshev(coeffs=[[9.123,1.96,-0.02512,-0.0117],[1.959,-0.06305,-0.03939,-0.01793],[-0.1086,-0.02819,-0.01674,-0.006781],[-0.2438,0.001343,0.001937,0.001931],[-0.1224,0.01416,0.009394,0.004789],[-0.04414,0.01343,0.008176,0.003503]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -81.14
S298 (cal/mol*K) = -34.99
G298 (kcal/mol) = -70.72
! Library reaction: Unclassified O(7)+CO2(213)(+M)=CO3(268)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.123e+00 1.960e+00 -2.512e-02 -1.170e-02 / CHEB/ 1.959e+00 -6.305e-02 -3.939e-02 -1.793e-02 / CHEB/ -1.086e-01 -2.819e-02 -1.674e-02 -6.781e-03 / CHEB/ -2.438e-01 1.343e-03 1.937e-03 1.931e-03 / CHEB/ -1.224e-01 1.416e-02 9.394e-03 4.789e-03 / CHEB/ -4.414e-02 1.343e-02 8.176e-03 3.503e-03 /
906. CH3(18) + C3H3(635) ⇔ CH2(S)(24) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.6-2.1+0.3+1.5
log10(k(10 bar)/[mole,m,s]) -8.9-2.4-0.0+1.2
Chebyshev(coeffs=[[-1.875,-0.4794,-0.2223,-0.03873],[9.698,0.06734,0.01184,-0.01448],[0.141,-0.03697,-0.009335,0.004262],[0.07355,0.005014,-0.004502,-0.007105],[0.02123,0.01902,0.002848,-0.005747],[-0.0001178,0.009131,0.002933,-0.0009639]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 28.35
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = 29.08
! Library reaction: Unclassified CH3(18)+C3H3(635)(+M)=CH2(S)(24)+C3H4(718)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.875e+00 -4.794e-01 -2.223e-01 -3.873e-02 / CHEB/ 9.698e+00 6.734e-02 1.184e-02 -1.448e-02 / CHEB/ 1.410e-01 -3.697e-02 -9.335e-03 4.262e-03 / CHEB/ 7.355e-02 5.014e-03 -4.502e-03 -7.105e-03 / CHEB/ 2.123e-02 1.902e-02 2.848e-03 -5.747e-03 / CHEB/ -1.178e-04 9.131e-03 2.933e-03 -9.639e-04 /
907. HO2(12) + CH2O(19) ⇔ O(7) + CH3O2(53) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.6-4.4-0.7+1.2
log10(k(10 bar)/[mole,m,s]) -14.6-4.4-0.7+1.2
Chebyshev(coeffs=[[-6.92,-0.007219,-0.005001,-0.002755],[14.84,0.002223,0.001544,0.0008539],[0.3495,0.001344,0.0009303,0.0005119],[0.1051,-0.0004136,-0.0002846,-0.000155],[0.03254,-0.0006712,-0.0004625,-0.0002525],[0.01064,-0.0003478,-0.0002396,-0.0001308]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 42.17
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = 43.38
! Library reaction: Unclassified HO2(12)+CH2O(19)(+M)=O(7)+CH3O2(53)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.920e+00 -7.219e-03 -5.001e-03 -2.755e-03 / CHEB/ 1.484e+01 2.223e-03 1.544e-03 8.539e-04 / CHEB/ 3.495e-01 1.344e-03 9.303e-04 5.119e-04 / CHEB/ 1.051e-01 -4.136e-04 -2.846e-04 -1.550e-04 / CHEB/ 3.254e-02 -6.712e-04 -4.625e-04 -2.525e-04 / CHEB/ 1.064e-02 -3.478e-04 -2.396e-04 -1.308e-04 /
908. CH2O(19) + CH2CO(27) ⇔ CH3O2(53) + C2H(21) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -55.3-25.1-14.9-9.7
log10(k(10 bar)/[mole,m,s]) -55.3-25.1-14.9-9.7
Chebyshev(coeffs=[[-45.06,-0.0001321,-9.188e-05,-5.096e-05],[44.12,-0.0002052,-0.0001427,-7.915e-05],[0.2722,-0.0001497,-0.0001041,-5.769e-05],[0.01983,-0.0001132,-7.867e-05,-4.36e-05],[0.001164,-8.238e-05,-5.727e-05,-3.173e-05],[0.01881,-5.42e-05,-3.767e-05,-2.087e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 132.92
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = 132.00
! Library reaction: Unclassified CH2O(19)+CH2CO(27)(+M)=CH3O2(53)+C2H(21)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.506e+01 -1.321e-04 -9.188e-05 -5.096e-05 / CHEB/ 4.412e+01 -2.052e-04 -1.427e-04 -7.915e-05 / CHEB/ 2.722e-01 -1.497e-04 -1.041e-04 -5.769e-05 / CHEB/ 1.983e-02 -1.132e-04 -7.867e-05 -4.360e-05 / CHEB/ 1.164e-03 -8.238e-05 -5.727e-05 -3.173e-05 / CHEB/ 1.881e-02 -5.420e-05 -3.767e-05 -2.087e-05 /
909. CH3(18) + CH3O2(53) ⇔ CH2O2(77) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.2+6.5+6.7
Arrhenius(A=(4.0335e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.79
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -100.73
! Library reaction: Unclassified CH3(18)+CH3O2(53)=CH2O2(77)+CH4(1) 4.033500e+07 1.538 0.000
910. OH(8) + CH3O2(53) ⇔ H2O(3) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -116.57
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -115.41
! Library reaction: Unclassified OH(8)+CH3O2(53)=H2O(3)+CH2O2(77) 2.000000e+13 0.000 0.000
911. H(6) + CH3O2(53) ⇔ H2(9) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.01
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -101.66
! Library reaction: Unclassified H(6)+CH3O2(53)=H2(9)+CH2O2(77) 3.620000e+13 -0.000 0.000
912. CH3O2(53) + C2H3(28) ⇔ CH2O2(77) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -108.25
S298 (cal/mol*K) = -8.44
G298 (kcal/mol) = -105.73
! Library reaction: Unclassified CH3O2(53)+C2H3(28)=CH2O2(77)+C2H4(29) 5.117040e+10 0.526 0.000
913. CH3O2(53) + C2H(21) ⇔ CH2O2(77) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.52088e+10,'cm^3/(mol*s)'), n=0.516, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -131.14
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -128.76
! Library reaction: Unclassified CH3O2(53)+C2H(21)=CH2O2(77)+C2H2(22) 5.520880e+10 0.516 0.000
914. O(7) + CH3O2(53) ⇔ OH(8) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -100.61
S298 (cal/mol*K) = 0.46
G298 (kcal/mol) = -100.75
! Library reaction: Unclassified O(7)+CH3O2(53)=OH(8)+CH2O2(77) 6.000000e+13 0.000 0.000
915. HCO(16) + CH3O2(53) ⇔ CH2O(19) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -86.11
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -84.23
! Library reaction: Unclassified HCO(16)+CH3O2(53)=CH2O(19)+CH2O2(77) 5.244800e+10 0.521 0.000
916. CH3O2(53) + C2H5(31) ⇔ CH2O2(77) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -98.56
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -96.09
! Library reaction: Unclassified CH3O2(53)+C2H5(31)=CH2O2(77)+C2H6(30) 5.117040e+10 0.526 0.000
917. CH3O2(53) + C3H3(635) ⇔ CH2O2(77) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.83
S298 (cal/mol*K) = -6.65
G298 (kcal/mol) = -87.85
! Library reaction: Unclassified CH3O2(53)+C3H3(635)=CH2O2(77)+C#CC(199) 5.117040e+10 0.526 0.000
918. CH3O2(53) ⇔ H(6) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+9.2+9.4+9.4
log10(k(10 bar)/[mole,m,s]) +8.4+10.0+10.3+10.4
Chebyshev(coeffs=[[7.925,1.248,-0.1267,-0.01072],[1.678,0.6506,0.06543,-0.004878],[-0.09883,0.07932,0.03664,0.006433],[-0.1094,0.01403,0.01067,0.002296],[-0.06128,-0.002883,0.002899,0.001266],[-0.01874,-0.008304,-0.0005387,0.000474]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 2.19
S298 (cal/mol*K) = 22.41
G298 (kcal/mol) = -4.49
! Library reaction: Unclassified CH3O2(53)(+M)=H(6)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.925e+00 1.248e+00 -1.267e-01 -1.072e-02 / CHEB/ 1.678e+00 6.506e-01 6.543e-02 -4.878e-03 / CHEB/ -9.883e-02 7.932e-02 3.664e-02 6.433e-03 / CHEB/ -1.094e-01 1.403e-02 1.067e-02 2.296e-03 / CHEB/ -6.128e-02 -2.883e-03 2.899e-03 1.266e-03 / CHEB/ -1.874e-02 -8.304e-03 -5.387e-04 4.740e-04 /
919. CH3O2(53) + C3H3(635) ⇔ CH2O2(77) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.04
S298 (cal/mol*K) = -6.30
G298 (kcal/mol) = -87.16
! Library reaction: Unclassified CH3O2(53)+C3H3(635)=CH2O2(77)+C3H4(718) 5.117040e+10 0.526 0.000
920. CH2(T)(17) + CH3O2(53) ⇔ CH2O2(77) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.2+6.5+6.7
Arrhenius(A=(4.0335e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -108.41
S298 (cal/mol*K) = -5.28
G298 (kcal/mol) = -106.84
! Library reaction: Unclassified CH2(T)(17)+CH3O2(53)=CH2O2(77)+CH3(18) 4.033500e+07 1.538 0.000
921. O2(2) + CH3O2(53) ⇔ HO2(12) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.0+6.0
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=-0, Ea=(0.533,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -46.97
S298 (cal/mol*K) = 0.72
G298 (kcal/mol) = -47.19
! Library reaction: Unclassified O2(2)+CH3O2(53)=HO2(12)+CH2O2(77) 1.200000e+12 -0.000 0.533
922. HO2(12) + CH3O2(53) ⇔ H2O2(13) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.3
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = -84.22
! Library reaction: Unclassified HO2(12)+CH3O2(53)=H2O2(13)+CH2O2(77) 2.175480e+10 0.590 0.000
923. CHO2(121) + CH3O2(53) ⇔ CH2O2(77) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.5+6.6
Arrhenius(A=(4.35096e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -110.17
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -108.41
! Library reaction: Unclassified CHO2(121)+CH3O2(53)=CH2O2(77)+CH2O2(77) 4.350960e+10 0.590 0.000
924. CHO2(125) + CH3O2(53) ⇔ CH2O2(77) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -97.04
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -95.34
! Library reaction: Unclassified CHO2(125)+CH3O2(53)=CH2O2(77)+CH2O2(77) 5.244800e+10 0.521 0.000
925. CH2O2(77) + CH2O2(77) ⇔ CHO2(121) + CH3O2(53) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.3-16.0-8.0-4.0
log10(k(10 bar)/[mole,m,s]) -40.5-16.2-8.1-4.1
Chebyshev(coeffs=[[-31.27,-0.4295,-0.2157,-0.05669],[35.63,0.283,0.1146,0.005239],[-0.01755,0.008039,0.01855,0.01622],[-0.01565,0.01581,0.009602,0.004913],[-0.000404,0.03443,0.01606,0.0029],[0.007373,0.02301,0.01205,0.003288]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 110.17
S298 (cal/mol*K) = 5.89
G298 (kcal/mol) = 108.41
! Library reaction: Unclassified CH2O2(77)+CH2O2(77)(+M)=CHO2(121)+CH3O2(53)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.127e+01 -4.295e-01 -2.157e-01 -5.669e-02 / CHEB/ 3.563e+01 2.830e-01 1.146e-01 5.239e-03 / CHEB/ -1.755e-02 8.039e-03 1.855e-02 1.622e-02 / CHEB/ -1.565e-02 1.581e-02 9.602e-03 4.913e-03 / CHEB/ -4.040e-04 3.443e-02 1.606e-02 2.900e-03 / CHEB/ 7.373e-03 2.301e-02 1.205e-02 3.288e-03 /
926. CH3O2(53) ⇔ CH3O2(749) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.3+1.4+3.1+3.8
log10(k(10 bar)/[mole,m,s]) -2.4+3.3+5.0+5.7
Chebyshev(coeffs=[[-3.707,3.739,-0.1511,-0.05837],[8.084,0.07305,0.04298,0.01643],[-0.1222,-0.01872,-0.005259,0.002787],[-0.1548,-0.01272,-0.00466,0.0004336],[-0.08928,-0.003615,-0.000708,0.0007665],[-0.04299,0.002536,0.001855,0.0008961]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -9.04
S298 (cal/mol*K) = 1.94
G298 (kcal/mol) = -9.62
! Library reaction: Unclassified CH3O2(53)(+M)=CH3O2(749)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.707e+00 3.739e+00 -1.511e-01 -5.837e-02 / CHEB/ 8.084e+00 7.305e-02 4.298e-02 1.643e-02 / CHEB/ -1.222e-01 -1.872e-02 -5.259e-03 2.787e-03 / CHEB/ -1.548e-01 -1.272e-02 -4.660e-03 4.336e-04 / CHEB/ -8.928e-02 -3.615e-03 -7.080e-04 7.665e-04 / CHEB/ -4.299e-02 2.536e-03 1.855e-03 8.961e-04 /
927. CHO3(309) + CH3O2(53) ⇔ CH2O2(77) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.5+6.6
Arrhenius(A=(4.35096e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -107.97
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -106.05
! Library reaction: Unclassified CHO3(309)+CH3O2(53)=CH2O2(77)+CH2O3(747) 4.350960e+10 0.590 0.000
928. OH(8) + CH2O(19) ⇔ CH3O2(53) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.7+0.0-0.4-0.9
log10(k(10 bar)/[mole,m,s]) +0.3+1.0+0.6+0.1
Chebyshev(coeffs=[[4.982,1.997,-0.002169,-0.001198],[0.7244,-0.002311,-0.001598,-0.0008778],[-0.608,-0.0002053,-0.0001395,-7.432e-05],[-0.3273,0.0008978,0.0006231,0.0003442],[-0.1513,0.0008103,0.0005607,0.0003083],[-0.05608,0.0003217,0.0002219,0.0001213]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -23.33
S298 (cal/mol*K) = -31.77
G298 (kcal/mol) = -13.86
! Library reaction: Unclassified OH(8)+CH2O(19)(+M)=CH3O2(53)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.982e+00 1.997e+00 -2.169e-03 -1.198e-03 / CHEB/ 7.244e-01 -2.311e-03 -1.598e-03 -8.778e-04 / CHEB/ -6.080e-01 -2.053e-04 -1.395e-04 -7.432e-05 / CHEB/ -3.273e-01 8.978e-04 6.231e-04 3.442e-04 / CHEB/ -1.513e-01 8.103e-04 5.607e-04 3.083e-04 / CHEB/ -5.608e-02 3.217e-04 2.219e-04 1.213e-04 /
929. OH(8) + CH2O(19) ⇔ CH3O2(749) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.6-2.8-2.8-2.9
log10(k(10 bar)/[mole,m,s]) -2.6-1.8-1.8-2.0
Chebyshev(coeffs=[[2.208,1.917,-0.05435,-0.02727],[1.178,0.03376,0.02229,0.01127],[-0.3333,-0.008213,-0.004578,-0.001548],[-0.1167,-0.004166,-0.002424,-0.0009365],[-0.05049,-0.001395,-0.0007132,-0.0001779],[-0.03899,0.001293,0.0008997,0.0004915]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -32.36
S298 (cal/mol*K) = -29.83
G298 (kcal/mol) = -23.48
! Library reaction: Unclassified OH(8)+CH2O(19)(+M)=CH3O2(749)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.208e+00 1.917e+00 -5.435e-02 -2.727e-02 / CHEB/ 1.178e+00 3.376e-02 2.229e-02 1.127e-02 / CHEB/ -3.333e-01 -8.213e-03 -4.578e-03 -1.548e-03 / CHEB/ -1.167e-01 -4.166e-03 -2.424e-03 -9.365e-04 / CHEB/ -5.049e-02 -1.395e-03 -7.132e-04 -1.779e-04 / CHEB/ -3.899e-02 1.293e-03 8.997e-04 4.915e-04 /
930. OH(8) + CH2O(19) ⇔ H(6) + CH2O2(59) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.2-16.1-10.7-8.2
log10(k(10 bar)/[mole,m,s]) -33.2-16.1-10.7-8.2
Chebyshev(coeffs=[[-25.21,-8.412e-06,-5.855e-06,-3.251e-06],[25.08,-7.896e-06,-5.496e-06,-3.052e-06],[-0.3626,-1.789e-06,-1.245e-06,-6.916e-07],[-0.1236,1.739e-06,1.21e-06,6.719e-07],[-0.05053,2.029e-06,1.412e-06,7.842e-07],[-0.02325,9.477e-07,6.596e-07,3.663e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 82.45
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = 84.13
! Library reaction: Unclassified OH(8)+CH2O(19)(+M)=H(6)+CH2O2(59)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.521e+01 -8.412e-06 -5.855e-06 -3.251e-06 / CHEB/ 2.508e+01 -7.896e-06 -5.496e-06 -3.052e-06 / CHEB/ -3.626e-01 -1.789e-06 -1.245e-06 -6.916e-07 / CHEB/ -1.236e-01 1.739e-06 1.210e-06 6.719e-07 / CHEB/ -5.053e-02 2.029e-06 1.412e-06 7.842e-07 / CHEB/ -2.325e-02 9.477e-07 6.596e-07 3.663e-07 /
931. CH3O2(749) ⇔ O(7) + CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -41.0-17.7-9.7-5.7
log10(k(10 bar)/[mole,m,s]) -40.0-16.7-8.7-4.7
Chebyshev(coeffs=[[-37.77,2,-4.149e-05,-2.304e-05],[34.25,-1.147e-05,-7.981e-06,-4.431e-06],[0.2179,-1.661e-05,-1.156e-05,-6.419e-06],[0.08268,-5.576e-06,-3.881e-06,-2.155e-06],[0.0288,-1.284e-06,-8.933e-07,-4.958e-07],[-0.008791,5.138e-07,3.578e-07,1.988e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 105.10
S298 (cal/mol*K) = 30.43
G298 (kcal/mol) = 96.03
! Library reaction: Unclassified CH3O2(749)(+M)=O(7)+CH2OH(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.777e+01 2.000e+00 -4.149e-05 -2.304e-05 / CHEB/ 3.425e+01 -1.147e-05 -7.981e-06 -4.431e-06 / CHEB/ 2.179e-01 -1.661e-05 -1.156e-05 -6.419e-06 / CHEB/ 8.268e-02 -5.576e-06 -3.881e-06 -2.155e-06 / CHEB/ 2.880e-02 -1.284e-06 -8.933e-07 -4.958e-07 / CHEB/ -8.791e-03 5.138e-07 3.578e-07 1.988e-07 /
932. CH3O2(749) ⇔ H(6) + CH2O2(59) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.6-20.4-11.8-7.4
log10(k(10 bar)/[mole,m,s]) -44.6-19.4-10.8-6.4
Chebyshev(coeffs=[[-42.12,2,-2.555e-05,-1.419e-05],[37.1,-1.055e-05,-7.345e-06,-4.078e-06],[0.1951,-1.076e-05,-7.488e-06,-4.158e-06],[0.1008,-3.434e-06,-2.39e-06,-1.327e-06],[0.04209,-6.922e-07,-4.817e-07,-2.674e-07],[-0.004831,3.307e-07,2.303e-07,1.279e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 114.82
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = 107.61
! Library reaction: Unclassified CH3O2(749)(+M)=H(6)+CH2O2(59)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.212e+01 2.000e+00 -2.555e-05 -1.419e-05 / CHEB/ 3.710e+01 -1.055e-05 -7.345e-06 -4.078e-06 / CHEB/ 1.951e-01 -1.076e-05 -7.488e-06 -4.158e-06 / CHEB/ 1.008e-01 -3.434e-06 -2.390e-06 -1.327e-06 / CHEB/ 4.209e-02 -6.922e-07 -4.817e-07 -2.674e-07 / CHEB/ -4.831e-03 3.307e-07 2.303e-07 1.279e-07 /
933. CH3O2(53) ⇔ O(7) + CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.6-11.9-4.8-1.5
log10(k(10 bar)/[mole,m,s]) -32.6-10.9-3.8-0.5
Chebyshev(coeffs=[[-30.6,2,-8.393e-06,-4.66e-06],[31.32,-1.089e-05,-7.578e-06,-4.207e-06],[0.02948,-2.328e-06,-1.62e-06,-8.996e-07],[-0.1282,2.592e-06,1.804e-06,1.002e-06],[-0.07817,2.93e-06,2.039e-06,1.132e-06],[-0.02765,1.363e-06,9.485e-07,5.266e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 96.06
S298 (cal/mol*K) = 32.37
G298 (kcal/mol) = 86.41
! Library reaction: Unclassified CH3O2(53)(+M)=O(7)+CH2OH(32)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.060e+01 2.000e+00 -8.393e-06 -4.660e-06 / CHEB/ 3.132e+01 -1.089e-05 -7.578e-06 -4.207e-06 / CHEB/ 2.948e-02 -2.328e-06 -1.620e-06 -8.996e-07 / CHEB/ -1.282e-01 2.592e-06 1.804e-06 1.002e-06 / CHEB/ -7.817e-02 2.930e-06 2.039e-06 1.132e-06 / CHEB/ -2.765e-02 1.363e-06 9.485e-07 5.266e-07 /
934. CH3O2(53) ⇔ H(6) + CH2O2(59) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.1-14.5-6.8-3.1
log10(k(10 bar)/[mole,m,s]) -37.1-13.5-5.8-2.1
Chebyshev(coeffs=[[-34.86,2,-5.88e-06,-3.265e-06],[34.16,-7.945e-06,-5.53e-06,-3.07e-06],[0.00702,-1.799e-06,-1.252e-06,-6.953e-07],[-0.1091,1.757e-06,1.223e-06,6.79e-07],[-0.06486,2.055e-06,1.43e-06,7.943e-07],[-0.02389,9.672e-07,6.733e-07,3.738e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 105.78
S298 (cal/mol*K) = 26.13
G298 (kcal/mol) = 97.99
! Library reaction: Unclassified CH3O2(53)(+M)=H(6)+CH2O2(59)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.486e+01 2.000e+00 -5.880e-06 -3.265e-06 / CHEB/ 3.416e+01 -7.945e-06 -5.530e-06 -3.070e-06 / CHEB/ 7.020e-03 -1.799e-06 -1.252e-06 -6.953e-07 / CHEB/ -1.091e-01 1.757e-06 1.223e-06 6.790e-07 / CHEB/ -6.486e-02 2.055e-06 1.430e-06 7.943e-07 / CHEB/ -2.389e-02 9.672e-07 6.733e-07 3.738e-07 /
935. C2HO3(631) ⇔ CO(14) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.8+9.2+9.5+9.5
log10(k(10 bar)/[mole,m,s]) +8.5+10.1+10.5+10.5
Chebyshev(coeffs=[[7.651,1.483,-0.1259,-0.01645],[2.24,0.583,0.1154,0.002904],[-0.258,-0.04565,0.01407,0.01158],[-0.05622,-0.02666,-0.008081,-0.0005864],[-0.05391,0.0007652,0.0005107,3.856e-05],[-0.05279,0.001012,0.001133,0.0008047]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 33.32
G298 (kcal/mol) = -5.96
! Library reaction: Unclassified C2HO3(631)(+M)=CO(14)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.651e+00 1.483e+00 -1.259e-01 -1.645e-02 / CHEB/ 2.240e+00 5.830e-01 1.154e-01 2.904e-03 / CHEB/ -2.580e-01 -4.565e-02 1.407e-02 1.158e-02 / CHEB/ -5.622e-02 -2.666e-02 -8.081e-03 -5.864e-04 / CHEB/ -5.391e-02 7.652e-04 5.107e-04 3.856e-05 / CHEB/ -5.279e-02 1.012e-03 1.133e-03 8.047e-04 /
936. C2HO3(631) ⇔ H(6) + C2O3(295) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.4-13.6-6.3-2.9
log10(k(10 bar)/[mole,m,s]) -35.4-12.6-5.3-1.9
Chebyshev(coeffs=[[-33.37,1.994,-0.003969,-0.002185],[32.85,0.007142,0.004938,0.002712],[-0.1588,-0.002452,-0.001688,-0.0009205],[-0.1786,0.0005547,0.0003788,0.0002037],[-0.1539,0.0002188,0.0001536,8.655e-05],[-0.09355,6.922e-05,4.792e-05,2.637e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 105.18
S298 (cal/mol*K) = 19.19
G298 (kcal/mol) = 99.46
! Library reaction: Unclassified C2HO3(631)(+M)=H(6)+C2O3(295)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.337e+01 1.994e+00 -3.969e-03 -2.185e-03 / CHEB/ 3.285e+01 7.142e-03 4.938e-03 2.712e-03 / CHEB/ -1.588e-01 -2.452e-03 -1.688e-03 -9.205e-04 / CHEB/ -1.786e-01 5.547e-04 3.788e-04 2.037e-04 / CHEB/ -1.539e-01 2.188e-04 1.536e-04 8.655e-05 / CHEB/ -9.355e-02 6.922e-05 4.792e-05 2.637e-05 /
937. OH(8) + CHO3(309) ⇔ HO2(12) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -9.6-1.3+1.4+2.7
log10(k(10 bar)/[mole,m,s]) -9.7-1.3+1.4+2.7
Chebyshev(coeffs=[[-2.647,-0.05987,-0.03944,-0.01989],[12.31,0.07547,0.04905,0.02411],[-0.09651,-0.01552,-0.009199,-0.003678],[-0.02223,-0.0009204,-0.001033,-0.0009175],[-0.003935,-0.0004258,-0.0002567,-0.0001107],[-0.0002935,-0.0001828,-0.0001258,-6.77e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 38.91
S298 (cal/mol*K) = 5.58
G298 (kcal/mol) = 37.24
! Library reaction: Unclassified OH(8)+CHO3(309)(+M)=HO2(12)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.647e+00 -5.987e-02 -3.944e-02 -1.989e-02 / CHEB/ 1.231e+01 7.547e-02 4.905e-02 2.411e-02 / CHEB/ -9.651e-02 -1.552e-02 -9.199e-03 -3.678e-03 / CHEB/ -2.223e-02 -9.204e-04 -1.033e-03 -9.175e-04 / CHEB/ -3.935e-03 -4.258e-04 -2.567e-04 -1.107e-04 / CHEB/ -2.935e-04 -1.828e-04 -1.258e-04 -6.770e-05 /
938. CH2O(19) + CH2O3(747) ⇔ CHO3(309) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -31.7-12.0-5.5-2.2
log10(k(10 bar)/[mole,m,s]) -32.4-12.4-5.8-2.4
Chebyshev(coeffs=[[-23.41,-0.9336,-0.2771,0.00256],[28.99,0.5609,0.05383,-0.06539],[0.01575,0.09423,0.06026,0.002065],[-0.01634,0.00457,0.02095,0.01164],[0.01448,0.02438,0.007619,0.002567],[0.02257,0.03305,0.008471,-0.001398]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 89.16
S298 (cal/mol*K) = 5.14
G298 (kcal/mol) = 87.63
! Library reaction: Unclassified CH2O(19)+CH2O3(747)(+M)=CHO3(309)+CH3O(26)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.341e+01 -9.336e-01 -2.771e-01 2.560e-03 / CHEB/ 2.899e+01 5.609e-01 5.383e-02 -6.539e-02 / CHEB/ 1.575e-02 9.423e-02 6.026e-02 2.065e-03 / CHEB/ -1.634e-02 4.570e-03 2.095e-02 1.164e-02 / CHEB/ 1.448e-02 2.438e-02 7.619e-03 2.567e-03 / CHEB/ 2.257e-02 3.305e-02 8.471e-03 -1.398e-03 /
939. CH2O(19) + CH2O3(747) ⇔ CHO2(125) + CH3O2(36) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -50.2-21.5-12.1-7.4
log10(k(10 bar)/[mole,m,s]) -50.3-21.6-12.2-7.4
Chebyshev(coeffs=[[-40.62,-0.2775,-0.1583,-0.05869],[42.14,0.1896,0.09403,0.02132],[-0.119,-0.01517,-0.001533,0.005903],[-0.03722,-0.01006,-0.005129,-0.001038],[0.004653,0.01496,0.007681,0.001989],[0.01189,0.01849,0.01056,0.003827]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 131.83
S298 (cal/mol*K) = 5.97
G298 (kcal/mol) = 130.05
! Library reaction: Unclassified CH2O(19)+CH2O3(747)(+M)=CHO2(125)+CH3O2(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.062e+01 -2.775e-01 -1.583e-01 -5.869e-02 / CHEB/ 4.214e+01 1.896e-01 9.403e-02 2.132e-02 / CHEB/ -1.190e-01 -1.517e-02 -1.533e-03 5.903e-03 / CHEB/ -3.722e-02 -1.006e-02 -5.129e-03 -1.038e-03 / CHEB/ 4.653e-03 1.496e-02 7.681e-03 1.989e-03 / CHEB/ 1.189e-02 1.849e-02 1.056e-02 3.827e-03 /
940. O2(2) + HCO(16) ⇔ H(6) + CO3(131) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.6-10.5-5.0-2.2
log10(k(10 bar)/[mole,m,s]) -26.6-10.5-5.0-2.2
Chebyshev(coeffs=[[-18.28,-0.0004971,-0.0003459,-0.000192],[23.51,0.0005217,0.000363,0.0002014],[0.1911,-3.057e-05,-2.123e-05,-1.175e-05],[0.05616,-2.203e-05,-1.533e-05,-8.512e-06],[0.01477,-9.088e-06,-6.327e-06,-3.514e-06],[0.004037,-2.842e-06,-1.978e-06,-1.099e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 70.70
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = 73.12
! Library reaction: Unclassified O2(2)+HCO(16)(+M)=H(6)+CO3(131)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.828e+01 -4.971e-04 -3.459e-04 -1.920e-04 / CHEB/ 2.351e+01 5.217e-04 3.630e-04 2.014e-04 / CHEB/ 1.911e-01 -3.057e-05 -2.123e-05 -1.175e-05 / CHEB/ 5.616e-02 -2.203e-05 -1.533e-05 -8.512e-06 / CHEB/ 1.477e-02 -9.088e-06 -6.327e-06 -3.514e-06 / CHEB/ 4.037e-03 -2.842e-06 -1.978e-06 -1.099e-06 /
941. CO2(15) + CH2O(19) ⇔ CO3(131) + CH2(T)(17) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -101.6-46.5-27.8-18.3
log10(k(10 bar)/[mole,m,s]) -101.6-46.5-27.8-18.3
Chebyshev(coeffs=[[-87.74,-9.65e-06,-6.717e-06,-3.729e-06],[80.45,-1.777e-05,-1.237e-05,-6.868e-06],[0.5721,-1.415e-05,-9.848e-06,-5.468e-06],[0.1499,-9.96e-06,-6.933e-06,-3.849e-06],[0.02712,-6.299e-06,-4.384e-06,-2.434e-06],[0.0006146,-3.602e-06,-2.507e-06,-1.392e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 242.40
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 239.33
! Library reaction: Unclassified CO2(15)+CH2O(19)(+M)=CO3(131)+CH2(T)(17)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.774e+01 -9.650e-06 -6.717e-06 -3.729e-06 / CHEB/ 8.045e+01 -1.777e-05 -1.237e-05 -6.868e-06 / CHEB/ 5.721e-01 -1.415e-05 -9.848e-06 -5.468e-06 / CHEB/ 1.499e-01 -9.960e-06 -6.933e-06 -3.849e-06 / CHEB/ 2.712e-02 -6.299e-06 -4.384e-06 -2.434e-06 / CHEB/ 6.146e-04 -3.602e-06 -2.507e-06 -1.392e-06 /
942. CO2(15) + CO2(15) ⇔ CO(14) + CO3(131) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -80.2-38.1-23.9-16.8
log10(k(10 bar)/[mole,m,s]) -80.2-38.1-23.9-16.8
Chebyshev(coeffs=[[-68.5,-0.001942,-0.00135,-0.0007485],[61.8,-0.001089,-0.0007565,-0.0004187],[0.1216,-0.0002757,-0.0001914,-0.0001057],[0.04263,-3.158e-05,-2.184e-05,-1.199e-05],[0.0006975,2.162e-05,1.505e-05,8.357e-06],[-0.004202,2.302e-05,1.599e-05,8.854e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 190.49
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 186.90
! Library reaction: Unclassified CO2(15)+CO2(15)(+M)=CO(14)+CO3(131)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.850e+01 -1.942e-03 -1.350e-03 -7.485e-04 / CHEB/ 6.180e+01 -1.089e-03 -7.565e-04 -4.187e-04 / CHEB/ 1.216e-01 -2.757e-04 -1.914e-04 -1.057e-04 / CHEB/ 4.263e-02 -3.158e-05 -2.184e-05 -1.199e-05 / CHEB/ 6.975e-04 2.162e-05 1.505e-05 8.357e-06 / CHEB/ -4.202e-03 2.302e-05 1.599e-05 8.854e-06 /
943. HO2(12) + CO2(15) ⇔ OH(8) + CO3(131) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -51.4-22.4-12.7-7.8
log10(k(10 bar)/[mole,m,s]) -51.4-22.4-12.7-7.8
Chebyshev(coeffs=[[-41.36,-0.0001148,-7.992e-05,-4.437e-05],[42.26,-7.925e-05,-5.516e-05,-3.062e-05],[0.1801,-3.151e-05,-2.193e-05,-1.217e-05],[0.01077,-2.458e-05,-1.711e-05,-9.495e-06],[-0.01478,-2.088e-05,-1.453e-05,-8.064e-06],[-0.009515,-1.417e-05,-9.864e-06,-5.475e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 128.68
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 127.14
! Library reaction: Unclassified HO2(12)+CO2(15)(+M)=OH(8)+CO3(131)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.136e+01 -1.148e-04 -7.992e-05 -4.437e-05 / CHEB/ 4.226e+01 -7.925e-05 -5.516e-05 -3.062e-05 / CHEB/ 1.801e-01 -3.151e-05 -2.193e-05 -1.217e-05 / CHEB/ 1.077e-02 -2.458e-05 -1.711e-05 -9.495e-06 / CHEB/ -1.478e-02 -2.088e-05 -1.453e-05 -8.064e-06 / CHEB/ -9.515e-03 -1.417e-05 -9.864e-06 -5.475e-06 /
944. HO2(12) + CH2CO(27) ⇔ CO3(131) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.9-11.3-5.5-2.6
log10(k(10 bar)/[mole,m,s]) -27.9-11.3-5.5-2.6
Chebyshev(coeffs=[[-19.46,-0.0003897,-0.0002711,-0.0001504],[24.29,-0.0003225,-0.0002243,-0.0001244],[0.2707,-0.0002197,-0.0001528,-8.469e-05],[0.09557,-0.0001775,-0.0001234,-6.843e-05],[0.02839,-0.0001182,-8.221e-05,-4.555e-05],[0.006199,-6.152e-05,-4.275e-05,-2.368e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 72.44
S298 (cal/mol*K) = -1.42
G298 (kcal/mol) = 72.86
! Library reaction: Unclassified HO2(12)+CH2CO(27)(+M)=CO3(131)+CH3(18)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.946e+01 -3.897e-04 -2.711e-04 -1.504e-04 / CHEB/ 2.429e+01 -3.225e-04 -2.243e-04 -1.244e-04 / CHEB/ 2.707e-01 -2.197e-04 -1.528e-04 -8.469e-05 / CHEB/ 9.557e-02 -1.775e-04 -1.234e-04 -6.843e-05 / CHEB/ 2.839e-02 -1.182e-04 -8.221e-05 -4.555e-05 / CHEB/ 6.199e-03 -6.152e-05 -4.275e-05 -2.368e-05 /
945. H(6) + CO3(131) ⇔ CHO3(520) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.6+7.8+7.9
Arrhenius(A=(4.395e+10,'cm^3/(mol*s)'), n=1, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.74
S298 (cal/mol*K) = -28.26
G298 (kcal/mol) = -94.32
! Library reaction: Unclassified H(6)+CO3(131)=CHO3(520) 4.395000e+10 1.000 0.000
946. CO3(131) ⇔ O(7) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.9+9.8+9.4+9.0
log10(k(10 bar)/[mole,m,s]) +10.9+10.6+10.2+9.7
Chebyshev(coeffs=[[9.656,1.83,-0.08731,-0.02529],[-0.656,-0.2126,-0.1074,-0.03023],[-0.3345,-0.1554,-0.07275,-0.01481],[-0.1949,-0.0516,-0.01678,0.003348],[-0.1065,0.01006,0.01192,0.008344],[-0.05285,0.03216,0.01871,0.005838]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -63.19
S298 (cal/mol*K) = 22.52
G298 (kcal/mol) = -69.90
! Library reaction: Unclassified CO3(131)(+M)=O(7)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.656e+00 1.830e+00 -8.731e-02 -2.529e-02 / CHEB/ -6.560e-01 -2.126e-01 -1.074e-01 -3.023e-02 / CHEB/ -3.345e-01 -1.554e-01 -7.275e-02 -1.481e-02 / CHEB/ -1.949e-01 -5.160e-02 -1.678e-02 3.348e-03 / CHEB/ -1.065e-01 1.006e-02 1.192e-02 8.344e-03 / CHEB/ -5.285e-02 3.216e-02 1.871e-02 5.838e-03 /
947. CO3(131) ⇔ CO3(1196) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+7.4+7.8+8.0
log10(k(10 bar)/[mole,m,s]) +8.2+9.3+9.6+9.6
Chebyshev(coeffs=[[6.468,3.836,-0.08126,-0.02164],[1.279,-0.2816,-0.1353,-0.0324],[0.0559,-0.1771,-0.07669,-0.01094],[-0.05763,-0.07415,-0.02296,0.005109],[-0.04896,-0.007245,0.00729,0.009744],[-0.03054,0.02096,0.01586,0.006746]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -66.60
S298 (cal/mol*K) = -5.78
G298 (kcal/mol) = -64.88
! Library reaction: Unclassified CO3(131)(+M)=CO3(1196)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.468e+00 3.836e+00 -8.126e-02 -2.164e-02 / CHEB/ 1.279e+00 -2.816e-01 -1.353e-01 -3.240e-02 / CHEB/ 5.590e-02 -1.771e-01 -7.669e-02 -1.094e-02 / CHEB/ -5.763e-02 -7.415e-02 -2.296e-02 5.109e-03 / CHEB/ -4.896e-02 -7.245e-03 7.290e-03 9.744e-03 / CHEB/ -3.054e-02 2.096e-02 1.586e-02 6.746e-03 /
948. CO3(131) ⇔ CO3(268) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.3+7.9+8.4+8.5
log10(k(10 bar)/[mole,m,s]) +8.3+9.7+10.1+10.2
Chebyshev(coeffs=[[6.579,3.843,-0.07918,-0.02207],[1.782,-0.2687,-0.1315,-0.03331],[0.06527,-0.1669,-0.07403,-0.0119],[-0.08084,-0.06704,-0.02141,0.004228],[-0.05983,-0.002884,0.008032,0.009101],[-0.04979,0.02336,0.01616,0.006395]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -40.20
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -39.45
! Library reaction: Unclassified CO3(131)(+M)=CO3(268)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.579e+00 3.843e+00 -7.918e-02 -2.207e-02 / CHEB/ 1.782e+00 -2.687e-01 -1.315e-01 -3.331e-02 / CHEB/ 6.527e-02 -1.669e-01 -7.403e-02 -1.190e-02 / CHEB/ -8.084e-02 -6.704e-02 -2.141e-02 4.228e-03 / CHEB/ -5.983e-02 -2.884e-03 8.032e-03 9.101e-03 / CHEB/ -4.979e-02 2.336e-02 1.616e-02 6.395e-03 /
949. O(7) + CO2(213) ⇔ CO3(131) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.0+3.8+4.1+4.0
log10(k(10 bar)/[mole,m,s]) +3.0+4.8+5.1+5.0
Chebyshev(coeffs=[[8.388,1.964,-0.02271,-0.01067],[1.788,-0.056,-0.03514,-0.01614],[0.03071,-0.02333,-0.01385,-0.0056],[-0.2146,0.003675,0.003284,0.002441],[-0.1264,0.01451,0.009554,0.00481],[-0.04067,0.01275,0.007751,0.003309]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -40.95
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = -31.27
! Library reaction: Unclassified O(7)+CO2(213)(+M)=CO3(131)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.388e+00 1.964e+00 -2.271e-02 -1.067e-02 / CHEB/ 1.788e+00 -5.600e-02 -3.514e-02 -1.614e-02 / CHEB/ 3.071e-02 -2.333e-02 -1.385e-02 -5.600e-03 / CHEB/ -2.146e-01 3.675e-03 3.284e-03 2.441e-03 / CHEB/ -1.264e-01 1.451e-02 9.554e-03 4.810e-03 / CHEB/ -4.067e-02 1.275e-02 7.751e-03 3.309e-03 /
950. H(6) + C2O2(813) ⇔ CO(14) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+6.1+6.1+5.9
log10(k(10 bar)/[mole,m,s]) +5.4+6.1+6.1+5.9
Chebyshev(coeffs=[[11.47,-0.02614,-0.009669,0.0002461],[0.6405,0.04014,0.01437,-0.0008621],[-0.1259,-0.01709,-0.005411,0.001022],[-0.1477,0.002029,0.0001017,-0.0005927],[-0.07594,0.001447,0.0006987,0.0001068],[-0.02804,-0.0004162,-9.318e-05,7.119e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -86.61
S298 (cal/mol*K) = -17.25
G298 (kcal/mol) = -81.47
! Library reaction: Unclassified H(6)+C2O2(813)(+M)=CO(14)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.147e+01 -2.614e-02 -9.669e-03 2.461e-04 / CHEB/ 6.405e-01 4.014e-02 1.437e-02 -8.621e-04 / CHEB/ -1.259e-01 -1.709e-02 -5.411e-03 1.022e-03 / CHEB/ -1.477e-01 2.029e-03 1.017e-04 -5.927e-04 / CHEB/ -7.594e-02 1.447e-03 6.987e-04 1.068e-04 / CHEB/ -2.804e-02 -4.162e-04 -9.318e-05 7.119e-05 /
951. OH(8) + C2O2(813) ⇔ CO(14) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.5+6.6+6.2+5.8
log10(k(10 bar)/[mole,m,s]) +6.5+6.6+6.2+5.8
Chebyshev(coeffs=[[12.27,-0.007397,-0.005119,-0.002816],[-0.1146,0.008126,0.005612,0.003075],[-0.3159,-0.00268,-0.001841,-0.0009997],[-0.1952,0.0006614,0.0004512,0.0002421],[-0.09065,0.0004023,0.0002813,0.0001573],[-0.03568,0.0002264,0.000157,8.66e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -96.82
S298 (cal/mol*K) = -27.23
G298 (kcal/mol) = -88.71
! Library reaction: Unclassified OH(8)+C2O2(813)(+M)=CO(14)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.227e+01 -7.397e-03 -5.119e-03 -2.816e-03 / CHEB/ -1.146e-01 8.126e-03 5.612e-03 3.075e-03 / CHEB/ -3.159e-01 -2.680e-03 -1.841e-03 -9.997e-04 / CHEB/ -1.952e-01 6.614e-04 4.512e-04 2.421e-04 / CHEB/ -9.065e-02 4.023e-04 2.813e-04 1.573e-04 / CHEB/ -3.568e-02 2.264e-04 1.570e-04 8.660e-05 /
952. O(7) + C2O2(813) ⇔ CO(14) + CO2(213) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.8+5.5+4.5+3.8
log10(k(10 bar)/[mole,m,s]) +6.8+5.5+4.5+3.8
Chebyshev(coeffs=[[12.05,-0.006748,-0.004678,-0.00258],[-1.759,-0.0006023,-0.0004175,-0.0002302],[-0.7442,0.003836,0.002651,0.001455],[-0.2422,-2.181e-05,-1.514e-05,-8.359e-06],[-0.08618,-0.00122,-0.0008404,-0.0004587],[-0.04287,-0.000136,-9.375e-05,-5.123e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -94.11
S298 (cal/mol*K) = -20.89
G298 (kcal/mol) = -87.88
! Library reaction: Unclassified O(7)+C2O2(813)(+M)=CO(14)+CO2(213)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.205e+01 -6.748e-03 -4.678e-03 -2.580e-03 / CHEB/ -1.759e+00 -6.023e-04 -4.175e-04 -2.302e-04 / CHEB/ -7.442e-01 3.836e-03 2.651e-03 1.455e-03 / CHEB/ -2.422e-01 -2.181e-05 -1.514e-05 -8.359e-06 / CHEB/ -8.618e-02 -1.220e-03 -8.404e-04 -4.587e-04 / CHEB/ -4.287e-02 -1.360e-04 -9.375e-05 -5.123e-05 /
953. O(7) + C2O2(813) ⇔ C2O3(1082) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.0+2.2+1.2+0.5
log10(k(10 bar)/[mole,m,s]) +5.0+3.2+2.2+1.5
Chebyshev(coeffs=[[9.068,1.993,-0.00494,-0.002725],[-2.035,-0.0003508,-0.0002423,-0.0001328],[-0.7852,0.003857,0.002665,0.001463],[-0.1364,-8.774e-05,-6.098e-05,-3.378e-05],[-0.01331,-0.001249,-0.0008606,-0.0004698],[-0.01902,-0.000133,-9.16e-05,-5e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -115.46
S298 (cal/mol*K) = -53.46
G298 (kcal/mol) = -99.53
! Library reaction: Unclassified O(7)+C2O2(813)(+M)=C2O3(1082)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.068e+00 1.993e+00 -4.940e-03 -2.725e-03 / CHEB/ -2.035e+00 -3.508e-04 -2.423e-04 -1.328e-04 / CHEB/ -7.852e-01 3.857e-03 2.665e-03 1.463e-03 / CHEB/ -1.364e-01 -8.774e-05 -6.098e-05 -3.378e-05 / CHEB/ -1.331e-02 -1.249e-03 -8.606e-04 -4.698e-04 / CHEB/ -1.902e-02 -1.330e-04 -9.160e-05 -5.000e-05 /
954. O(7) + C2O2(813) ⇔ C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.5+1.7+0.4-0.5
log10(k(10 bar)/[mole,m,s]) +4.5+2.7+1.4+0.5
Chebyshev(coeffs=[[8.518,1.993,-0.004928,-0.002719],[-2.408,-0.000324,-0.0002237,-0.0001226],[-0.8816,0.00386,0.002668,0.001464],[-0.2869,-8.402e-05,-5.84e-05,-3.235e-05],[-0.09984,-0.001244,-0.000857,-0.0004679],[-0.04724,-0.0001306,-9.001e-05,-4.913e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -95.95
S298 (cal/mol*K) = -53.95
G298 (kcal/mol) = -79.87
! Library reaction: Unclassified O(7)+C2O2(813)(+M)=C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.518e+00 1.993e+00 -4.928e-03 -2.719e-03 / CHEB/ -2.408e+00 -3.240e-04 -2.237e-04 -1.226e-04 / CHEB/ -8.816e-01 3.860e-03 2.668e-03 1.464e-03 / CHEB/ -2.869e-01 -8.402e-05 -5.840e-05 -3.235e-05 / CHEB/ -9.984e-02 -1.244e-03 -8.570e-04 -4.679e-04 / CHEB/ -4.724e-02 -1.306e-04 -9.001e-05 -4.913e-05 /
955. O(7) + C2O2(813) ⇔ C2O3(295) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.9+0.8-0.2-0.9
log10(k(10 bar)/[mole,m,s]) +2.9+1.8+0.8+0.1
Chebyshev(coeffs=[[7.139,1.993,-0.004677,-0.002579],[-1.509,-0.0005962,-0.0004133,-0.0002279],[-0.7057,0.003842,0.002656,0.001457],[-0.2545,-1.78e-05,-1.235e-05,-6.823e-06],[-0.06176,-0.001218,-0.0008388,-0.0004578],[-0.01497,-0.0001344,-9.267e-05,-5.063e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -63.31
G298 (kcal/mol) = -79.55
! Library reaction: Unclassified O(7)+C2O2(813)(+M)=C2O3(295)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.139e+00 1.993e+00 -4.677e-03 -2.579e-03 / CHEB/ -1.509e+00 -5.962e-04 -4.133e-04 -2.279e-04 / CHEB/ -7.057e-01 3.842e-03 2.656e-03 1.457e-03 / CHEB/ -2.545e-01 -1.780e-05 -1.235e-05 -6.823e-06 / CHEB/ -6.176e-02 -1.218e-03 -8.388e-04 -4.578e-04 / CHEB/ -1.497e-02 -1.344e-04 -9.267e-05 -5.063e-05 /
956. H(6) + C2O2(813) ⇔ C2HO2(133) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.8+1.4+1.5+1.3
log10(k(10 bar)/[mole,m,s]) +1.8+2.4+2.5+2.3
Chebyshev(coeffs=[[6.946,1.974,-0.009754,0.000253],[0.4567,0.04046,0.01447,-0.0008786],[-0.02109,-0.01714,-0.005415,0.001035],[-0.1318,0.001973,7.587e-05,-0.0005961],[-0.1105,0.001469,0.000705,0.0001046],[-0.07118,-0.0004082,-8.874e-05,7.241e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -85.31
S298 (cal/mol*K) = -50.86
G298 (kcal/mol) = -70.16
! Library reaction: Unclassified H(6)+C2O2(813)(+M)=C2HO2(133)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.946e+00 1.974e+00 -9.754e-03 2.530e-04 / CHEB/ 4.567e-01 4.046e-02 1.447e-02 -8.786e-04 / CHEB/ -2.109e-02 -1.714e-02 -5.415e-03 1.035e-03 / CHEB/ -1.318e-01 1.973e-03 7.587e-05 -5.961e-04 / CHEB/ -1.105e-01 1.469e-03 7.050e-04 1.046e-04 / CHEB/ -7.118e-02 -4.082e-04 -8.874e-05 7.241e-05 /
957. OH(8) + C2O2(813) ⇔ C2HO3(631) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.0+3.0+2.7+2.3
log10(k(10 bar)/[mole,m,s]) +4.0+4.0+3.7+3.3
Chebyshev(coeffs=[[8.947,1.993,-0.005122,-0.002818],[-0.4991,0.008122,0.005609,0.003073],[-0.1967,-0.002681,-0.001841,-0.001],[-0.1897,0.0006621,0.0004516,0.0002423],[-0.1577,0.0004036,0.0002822,0.0001577],[-0.101,0.0002277,0.0001579,8.713e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -100.79
S298 (cal/mol*K) = -60.55
G298 (kcal/mol) = -82.74
! Library reaction: Unclassified OH(8)+C2O2(813)(+M)=C2HO3(631)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.947e+00 1.993e+00 -5.122e-03 -2.818e-03 / CHEB/ -4.991e-01 8.122e-03 5.609e-03 3.073e-03 / CHEB/ -1.967e-01 -2.681e-03 -1.841e-03 -1.000e-03 / CHEB/ -1.897e-01 6.621e-04 4.516e-04 2.423e-04 / CHEB/ -1.577e-01 4.036e-04 2.822e-04 1.577e-04 / CHEB/ -1.010e-01 2.277e-04 1.579e-04 8.713e-05 /
958. OH(8) + C2HO2(133) ⇔ H2O(3) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+6.2+6.5+6.6
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3.733,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -33.45
S298 (cal/mol*K) = 24.56
G298 (kcal/mol) = -40.77
! Library reaction: Unclassified OH(8)+C2HO2(133)=H2O(3)+C2O2(813) 1.000000e+13 0.000 3.733
959. O(7) + C2HO2(133) ⇔ OH(8) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+5.7+6.3+6.6
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8.093,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.49
S298 (cal/mol*K) = 28.91
G298 (kcal/mol) = -26.11
! Library reaction: Unclassified O(7)+C2HO2(133)=OH(8)+C2O2(813) 3.000000e+13 0.000 8.093
960. H(6) + C2HO2(133) ⇔ H2(9) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+4.8+5.6+6.0
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(11.294,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = 27.25
G298 (kcal/mol) = -27.02
! Library reaction: Unclassified H(6)+C2HO2(133)=H2(9)+C2O2(813) 1.810000e+13 -0.000 11.294
961. OH(8) + C2O2(813) ⇔ H(6) + C2O3(295) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.7-1.6-0.7-0.1
log10(k(10 bar)/[mole,m,s]) -3.7-1.6-0.7-0.1
Chebyshev(coeffs=[[2.825,-0.004866,-0.003369,-0.001854],[2.999,0.00715,0.004947,0.002719],[0.3222,-0.002802,-0.001932,-0.001056],[0.08604,0.000502,0.0003419,0.0001829],[0.03162,7.009e-05,5.072e-05,2.993e-05],[0.01308,-5.314e-05,-3.714e-05,-2.076e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 4.39
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 16.71
! Library reaction: Unclassified OH(8)+C2O2(813)(+M)=H(6)+C2O3(295)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.825e+00 -4.866e-03 -3.369e-03 -1.854e-03 / CHEB/ 2.999e+00 7.150e-03 4.947e-03 2.719e-03 / CHEB/ 3.222e-01 -2.802e-03 -1.932e-03 -1.056e-03 / CHEB/ 8.604e-02 5.020e-04 3.419e-04 1.829e-04 / CHEB/ 3.162e-02 7.009e-05 5.072e-05 2.993e-05 / CHEB/ 1.308e-02 -5.314e-05 -3.714e-05 -2.076e-05 /
962. H(6) + C2O2(813) ⇔ O(7) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -12.2-5.0-2.6-1.4
log10(k(10 bar)/[mole,m,s]) -12.2-5.0-2.6-1.4
Chebyshev(coeffs=[[-5.195,-6.007e-07,-4.176e-07,-2.314e-07],[10.48,6.483e-07,4.506e-07,2.496e-07],[0.04247,-1.07e-07,-7.429e-08,-4.109e-08],[0.01601,1.29e-08,8.994e-09,5.01e-09],[0.006986,1.183e-08,8.232e-09,4.566e-09],[0.003676,6.49e-09,4.514e-09,2.503e-09]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 31.77
S298 (cal/mol*K) = -20.67
G298 (kcal/mol) = 37.93
! Library reaction: Unclassified H(6)+C2O2(813)(+M)=O(7)+HCCO(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.195e+00 -6.007e-07 -4.176e-07 -2.314e-07 / CHEB/ 1.048e+01 6.483e-07 4.506e-07 2.496e-07 / CHEB/ 4.247e-02 -1.070e-07 -7.429e-08 -4.109e-08 / CHEB/ 1.601e-02 1.290e-08 8.994e-09 5.010e-09 / CHEB/ 6.986e-03 1.183e-08 8.232e-09 4.566e-09 / CHEB/ 3.676e-03 6.490e-09 4.514e-09 2.503e-09 /
963. CO2(15) + C2O2(813) ⇔ CO2(213) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -50.0-23.5-14.8-10.3
log10(k(10 bar)/[mole,m,s]) -50.0-23.5-14.8-10.3
Chebyshev(coeffs=[[-40.75,-0.0009909,-0.0006884,-0.000381],[39.31,0.0009476,0.0006587,0.0003649],[-0.2718,0.0002773,0.0001922,0.0001059],[0.04345,-0.0001445,-0.0001005,-5.57e-05],[0.06634,-0.0001193,-8.266e-05,-4.558e-05],[0.02719,-1.039e-05,-7.132e-06,-3.867e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C2O2(813)(+M)=CO2(213)+C2O2(813)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.075e+01 -9.909e-04 -6.884e-04 -3.810e-04 / CHEB/ 3.931e+01 9.476e-04 6.587e-04 3.649e-04 / CHEB/ -2.718e-01 2.773e-04 1.922e-04 1.059e-04 / CHEB/ 4.345e-02 -1.445e-04 -1.005e-04 -5.570e-05 / CHEB/ 6.634e-02 -1.193e-04 -8.266e-05 -4.558e-05 / CHEB/ 2.719e-02 -1.039e-05 -7.132e-06 -3.867e-06 / DUPLICATE
964. CO2(15) + C2O2(813) ⇔ CO(14) + C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -15.3-6.4-3.4-2.0
log10(k(10 bar)/[mole,m,s]) -15.3-6.4-3.4-2.0
Chebyshev(coeffs=[[-8.041,-0.02085,-0.01434,-0.007795],[12.88,0.0162,0.01107,0.005957],[0.07932,0.001264,0.0009083,0.0005303],[-0.02803,0.0005197,0.0003615,0.0002004],[-0.02443,8.142e-05,5.8e-05,3.342e-05],[-0.01223,-4.43e-05,-3.004e-05,-1.595e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 31.36
S298 (cal/mol*K) = -19.35
G298 (kcal/mol) = 37.13
! Library reaction: Unclassified CO2(15)+C2O2(813)(+M)=CO(14)+C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.041e+00 -2.085e-02 -1.434e-02 -7.795e-03 / CHEB/ 1.288e+01 1.620e-02 1.107e-02 5.957e-03 / CHEB/ 7.932e-02 1.264e-03 9.083e-04 5.303e-04 / CHEB/ -2.803e-02 5.197e-04 3.615e-04 2.004e-04 / CHEB/ -2.443e-02 8.142e-05 5.800e-05 3.342e-05 / CHEB/ -1.223e-02 -4.430e-05 -3.004e-05 -1.595e-05 /
965. CO2(15) + C2O2(813) ⇔ CO(14) + C2O3(295) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -20.6-12.0-9.0-7.6
log10(k(10 bar)/[mole,m,s]) -20.6-12.0-9.0-7.6
Chebyshev(coeffs=[[-13.28,-0.02126,-0.01461,-0.007945],[12.4,0.01586,0.01083,0.005824],[0.173,0.001201,0.0008641,0.0005052],[0.004396,0.000612,0.0004246,0.0002344],[-0.02457,0.0001802,0.0001262,7.076e-05],[-0.01255,1.074e-05,8.159e-06,5.157e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 28.89
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = 37.45
! Library reaction: Unclassified CO2(15)+C2O2(813)(+M)=CO(14)+C2O3(295)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.328e+01 -2.126e-02 -1.461e-02 -7.945e-03 / CHEB/ 1.240e+01 1.586e-02 1.083e-02 5.824e-03 / CHEB/ 1.730e-01 1.201e-03 8.641e-04 5.052e-04 / CHEB/ 4.396e-03 6.120e-04 4.246e-04 2.344e-04 / CHEB/ -2.457e-02 1.802e-04 1.262e-04 7.076e-05 / CHEB/ -1.255e-02 1.074e-05 8.159e-06 5.157e-06 / DUPLICATE
966. CO2(15) + C2O2(813) ⇔ CO2(213) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.2-16.4-8.5-4.8
log10(k(10 bar)/[mole,m,s]) -40.2-16.4-8.5-4.8
Chebyshev(coeffs=[[-30.91,-0.009371,-0.006482,-0.003562],[34.44,0.009096,0.006277,0.003436],[0.03673,-0.0003351,-0.0002178,-0.0001069],[-0.1198,9.373e-05,6.366e-05,3.392e-05],[-0.1073,1.371e-06,1.086e-06,7.219e-07],[-0.06596,-3.483e-05,-2.418e-05,-1.336e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C2O2(813)(+M)=CO2(213)+C2O2(813)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.091e+01 -9.371e-03 -6.482e-03 -3.562e-03 / CHEB/ 3.444e+01 9.096e-03 6.277e-03 3.436e-03 / CHEB/ 3.673e-02 -3.351e-04 -2.178e-04 -1.069e-04 / CHEB/ -1.198e-01 9.373e-05 6.366e-05 3.392e-05 / CHEB/ -1.073e-01 1.371e-06 1.086e-06 7.219e-07 / CHEB/ -6.596e-02 -3.483e-05 -2.418e-05 -1.336e-05 / DUPLICATE
967. CO2(15) + C2O2(813) ⇔ CO2(213) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.3-16.4-9.5-6.3
log10(k(10 bar)/[mole,m,s]) -39.3-16.4-9.5-6.3
Chebyshev(coeffs=[[-30.85,-0.01451,-0.009999,-0.005457],[33.51,0.01421,0.009767,0.005311],[-0.7541,0.001301,0.0009162,0.0005182],[-0.3424,-0.0008612,-0.0005907,-0.00032],[-0.1169,-0.0003866,-0.0002686,-0.0001486],[-0.03379,-3.238e-05,-2.31e-05,-1.334e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C2O2(813)(+M)=CO2(213)+C2O2(813)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.085e+01 -1.451e-02 -9.999e-03 -5.457e-03 / CHEB/ 3.351e+01 1.421e-02 9.767e-03 5.311e-03 / CHEB/ -7.541e-01 1.301e-03 9.162e-04 5.182e-04 / CHEB/ -3.424e-01 -8.612e-04 -5.907e-04 -3.200e-04 / CHEB/ -1.169e-01 -3.866e-04 -2.686e-04 -1.486e-04 / CHEB/ -3.379e-02 -3.238e-05 -2.310e-05 -1.334e-05 / DUPLICATE
968. CO2(15) + C2O2(813) ⇔ CO(14) + C2O3(295) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -17.8-8.3-5.1-3.5
log10(k(10 bar)/[mole,m,s]) -17.9-8.3-5.1-3.5
Chebyshev(coeffs=[[-10.36,-0.02365,-0.01622,-0.00879],[13.64,0.01944,0.01325,0.0071],[0.2395,0.001872,0.001342,0.0007799],[0.00103,0.0008348,0.0005804,0.0003217],[-0.0365,0.0001165,8.388e-05,4.912e-05],[-0.02086,-0.0001553,-0.0001057,-5.644e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 28.89
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = 37.45
! Library reaction: Unclassified CO2(15)+C2O2(813)(+M)=CO(14)+C2O3(295)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.036e+01 -2.365e-02 -1.622e-02 -8.790e-03 / CHEB/ 1.364e+01 1.944e-02 1.325e-02 7.100e-03 / CHEB/ 2.395e-01 1.872e-03 1.342e-03 7.799e-04 / CHEB/ 1.030e-03 8.348e-04 5.804e-04 3.217e-04 / CHEB/ -3.650e-02 1.165e-04 8.388e-05 4.912e-05 / CHEB/ -2.086e-02 -1.553e-04 -1.057e-04 -5.644e-05 / DUPLICATE
969. CO2(15) + C2O2(813) ⇔ CO2(213) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.8-15.0-8.0-4.8
log10(k(10 bar)/[mole,m,s]) -37.8-15.0-8.0-4.8
Chebyshev(coeffs=[[-29.09,-0.01964,-0.01349,-0.007327],[33.02,0.01871,0.0128,0.006904],[-0.5162,0.001611,0.001156,0.0006737],[-0.3393,-7.177e-05,-4.513e-05,-2.062e-05],[-0.1643,-0.0005806,-0.0004002,-0.0002187],[-0.06149,-0.0003722,-0.0002582,-0.0001426]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+C2O2(813)(+M)=CO2(213)+C2O2(813)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.909e+01 -1.964e-02 -1.349e-02 -7.327e-03 / CHEB/ 3.302e+01 1.871e-02 1.280e-02 6.904e-03 / CHEB/ -5.162e-01 1.611e-03 1.156e-03 6.737e-04 / CHEB/ -3.393e-01 -7.177e-05 -4.513e-05 -2.062e-05 / CHEB/ -1.643e-01 -5.806e-04 -4.002e-04 -2.187e-04 / CHEB/ -6.149e-02 -3.722e-04 -2.582e-04 -1.426e-04 / DUPLICATE
970. CH3(18) + C2HO2(133) ⇔ CH4(1) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+3.9+4.8+5.4
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(9.244,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = 21.55
G298 (kcal/mol) = -26.09
! Library reaction: Unclassified CH3(18)+C2HO2(133)=CH4(1)+C2O2(813) 2.016750e+07 1.538 9.244
971. C2HO2(133) + C2H3(28) ⇔ C2O2(813) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0.039,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -25.13
S298 (cal/mol*K) = 20.01
G298 (kcal/mol) = -31.09
! Library reaction: Unclassified C2HO2(133)+C2H3(28)=C2O2(813)+C2H4(29) 9.661000e+09 0.617 0.039
972. C2H(21) + C2HO2(133) ⇔ C2O2(813) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -48.02
S298 (cal/mol*K) = 20.48
G298 (kcal/mol) = -54.12
! Library reaction: Unclassified C2H(21)+C2HO2(133)=C2O2(813)+C2H2(22) 9.661000e+09 0.617 0.000
973. C2H2O(128) + C3H3(635) ⇔ HCCO(20) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.6+5.6+5.6
Arrhenius(A=(1.35925e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(5.258,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.76
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -35.70
! Library reaction: Unclassified C2H2O(128)+C3H3(635)=HCCO(20)+C3H4(718) 1.359246e+18 -1.804 5.258
974. C2H2O(171) + C3H3(635) ⇔ HCCO(20) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -35.51
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -33.97
! Library reaction: Unclassified C2H2O(171)+C3H3(635)=HCCO(20)+C3H4(718) 2.558520e+10 0.526 0.000
975. CHO3(309) + CH2O(19) ⇔ HCO(16) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+4.9+5.0+5.1
Arrhenius(A=(2.04e+11,'cm^3/(mol*s)'), n=0, Ea=(1.806,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -21.85
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -21.82
! Library reaction: Unclassified CHO3(309)+CH2O(19)=HCO(16)+CH2O3(747) 2.040000e+11 0.000 1.806
976. CHO2(125) + C2O3(295) ⇔ CO2(15) + C2HO3(631) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.2+7.6+7.8
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.79
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -103.54
! Library reaction: Unclassified CHO2(125)+C2O3(295)=CO2(15)+C2HO3(631) 3.066080e+07 1.910 0.000
977. CHO2(121) + C2O3(295) ⇔ CO2(15) + C2HO3(631) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.3
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -116.92
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -116.61
! Library reaction: Unclassified CHO2(121)+C2O3(295)=CO2(15)+C2HO3(631) 2.175480e+10 0.590 0.000
978. CO2(213) + CH3O2(749) ⇔ CHO2(125) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.1+7.4+7.6
Arrhenius(A=(6.18224e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -94.29
S298 (cal/mol*K) = -7.82
G298 (kcal/mol) = -91.96
! Library reaction: Unclassified CO2(213)+CH3O2(749)=CHO2(125)+CH2O2(77) 6.182240e+07 1.757 0.000
979. CO2(213) + CH3O2(53) ⇔ CHO2(125) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+7.1+7.4+7.6
Arrhenius(A=(6.18224e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.33
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -101.57
! Library reaction: Unclassified CO2(213)+CH3O2(53)=CHO2(125)+CH2O2(77) 6.182240e+07 1.757 0.000
980. CHO2(121) + CH2O2(77) ⇔ CHO2(125) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+4.9+5.6+6.0
Arrhenius(A=(0.731774,'cm^3/(mol*s)'), n=3.685, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08
! Library reaction: Unclassified CHO2(121)+CH2O2(77)=CHO2(125)+CH2O2(77) 7.317740e-01 3.685 0.000
981. CO2(15) + CH2O(19) ⇔ H(6) + C2HO3(230) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.7-18.3-9.4-4.7
log10(k(10 bar)/[mole,m,s]) -43.7-18.3-9.4-4.7
Chebyshev(coeffs=[[-33.83,-0.0003907,-0.0002719,-0.0001509],[37.09,-8.162e-05,-5.677e-05,-3.148e-05],[0.6316,4.767e-05,3.317e-05,1.841e-05],[0.1953,2.937e-05,2.043e-05,1.133e-05],[0.05066,1.026e-05,7.136e-06,3.959e-06],[0.004283,4.547e-06,3.167e-06,1.76e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 107.05
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = 106.56
! Library reaction: Unclassified CO2(15)+CH2O(19)(+M)=H(6)+C2HO3(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.383e+01 -3.907e-04 -2.719e-04 -1.509e-04 / CHEB/ 3.709e+01 -8.162e-05 -5.677e-05 -3.148e-05 / CHEB/ 6.316e-01 4.767e-05 3.317e-05 1.841e-05 / CHEB/ 1.953e-01 2.937e-05 2.043e-05 1.133e-05 / CHEB/ 5.066e-02 1.026e-05 7.136e-06 3.959e-06 / CHEB/ 4.283e-03 4.547e-06 3.167e-06 1.760e-06 /
982. CO2(15) + CH2O2(77) ⇔ OH(8) + C2HO3(230) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.6-17.4-8.1-3.5
log10(k(10 bar)/[mole,m,s]) -45.8-17.5-8.1-3.5
Chebyshev(coeffs=[[-36,-0.1915,-0.1156,-0.04888],[41.32,0.1581,0.08845,0.03061],[-0.02054,-0.002512,0.002293,0.004529],[-0.06268,-0.0168,-0.009969,-0.003955],[-0.03505,-0.008021,-0.005458,-0.002891],[-0.01519,-0.0005477,-0.0006022,-0.0005302]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 128.18
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 124.91
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=OH(8)+C2HO3(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.600e+01 -1.915e-01 -1.156e-01 -4.888e-02 / CHEB/ 4.132e+01 1.581e-01 8.845e-02 3.061e-02 / CHEB/ -2.054e-02 -2.512e-03 2.293e-03 4.529e-03 / CHEB/ -6.268e-02 -1.680e-02 -9.969e-03 -3.955e-03 / CHEB/ -3.505e-02 -8.021e-03 -5.458e-03 -2.891e-03 / CHEB/ -1.519e-02 -5.477e-04 -6.022e-04 -5.302e-04 / DUPLICATE
983. CO2(15) + CH2O2(77) ⇔ OH(8) + C2HO3(230) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -45.6-17.5-8.1-3.5
log10(k(10 bar)/[mole,m,s]) -45.7-17.5-8.1-3.5
Chebyshev(coeffs=[[-36,-0.1767,-0.1075,-0.04625],[41.31,0.1544,0.08801,0.03213],[-0.03495,-0.002034,0.002361,0.004397],[-0.05208,-0.01567,-0.009428,-0.003879],[-0.03645,-0.006942,-0.004819,-0.002642],[-0.01891,-4.433e-05,-0.0002618,-0.0003516]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 128.18
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 124.91
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=OH(8)+C2HO3(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.600e+01 -1.767e-01 -1.075e-01 -4.625e-02 / CHEB/ 4.131e+01 1.544e-01 8.801e-02 3.213e-02 / CHEB/ -3.495e-02 -2.034e-03 2.361e-03 4.397e-03 / CHEB/ -5.208e-02 -1.567e-02 -9.428e-03 -3.879e-03 / CHEB/ -3.645e-02 -6.942e-03 -4.819e-03 -2.642e-03 / CHEB/ -1.891e-02 -4.433e-05 -2.618e-04 -3.516e-04 / DUPLICATE
984. C2HO3(230) ⇔ CO2(15) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.0+9.2+9.5+9.5
log10(k(10 bar)/[mole,m,s]) +8.6+10.1+10.4+10.5
Chebyshev(coeffs=[[7.79,1.403,-0.1848,-0.01926],[1.964,0.5734,0.1224,-0.01873],[-0.1962,-0.00811,0.03425,0.01745],[-0.05594,-0.01188,-0.00138,0.004704],[-0.0513,0.007849,0.003439,0.001486],[-0.04346,0.00542,0.004244,0.002063]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -18.74
S298 (cal/mol*K) = 27.12
G298 (kcal/mol) = -26.82
! Library reaction: Unclassified C2HO3(230)(+M)=CO2(15)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 7.790e+00 1.403e+00 -1.848e-01 -1.926e-02 / CHEB/ 1.964e+00 5.734e-01 1.224e-01 -1.873e-02 / CHEB/ -1.962e-01 -8.110e-03 3.425e-02 1.745e-02 / CHEB/ -5.594e-02 -1.188e-02 -1.380e-03 4.704e-03 / CHEB/ -5.130e-02 7.849e-03 3.439e-03 1.486e-03 / CHEB/ -4.346e-02 5.420e-03 4.244e-03 2.063e-03 /
985. C2HO3(230) ⇔ CO(14) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.1+4.6+5.2+5.3
log10(k(10 bar)/[mole,m,s]) +3.0+5.5+6.2+6.3
Chebyshev(coeffs=[[2.188,1.739,-0.1462,-0.05192],[3.525,0.2277,0.1128,0.02632],[-0.1784,-0.0248,-0.003328,0.008271],[-0.09674,0.006688,0.002337,-4.993e-06],[-0.08323,0.01377,0.007966,0.002904],[-0.0583,0.007365,0.004923,0.002523]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 8.68
S298 (cal/mol*K) = 29.97
G298 (kcal/mol) = -0.25
! Library reaction: Unclassified C2HO3(230)(+M)=CO(14)+CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.188e+00 1.739e+00 -1.462e-01 -5.192e-02 / CHEB/ 3.525e+00 2.277e-01 1.128e-01 2.632e-02 / CHEB/ -1.784e-01 -2.480e-02 -3.328e-03 8.271e-03 / CHEB/ -9.674e-02 6.688e-03 2.337e-03 -4.993e-06 / CHEB/ -8.323e-02 1.377e-02 7.966e-03 2.904e-03 / CHEB/ -5.830e-02 7.365e-03 4.923e-03 2.523e-03 /
986. CO(14) + CHO2(121) ⇔ CO(14) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -22.4-10.8-6.7-4.5
log10(k(10 bar)/[mole,m,s]) -22.4-10.8-6.7-4.6
Chebyshev(coeffs=[[-14.61,-0.05999,-0.04024,-0.02097],[16.92,0.04146,0.02699,0.0133],[0.3223,-0.01484,-0.009398,-0.004381],[0.09656,0.003928,0.002422,0.001065],[0.03182,0.005364,0.003659,0.001962],[0.01105,0.003882,0.002626,0.00139]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08
! Library reaction: Unclassified CO(14)+CHO2(121)(+M)=CO(14)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.461e+01 -5.999e-02 -4.024e-02 -2.097e-02 / CHEB/ 1.692e+01 4.146e-02 2.699e-02 1.330e-02 / CHEB/ 3.223e-01 -1.484e-02 -9.398e-03 -4.381e-03 / CHEB/ 9.656e-02 3.928e-03 2.422e-03 1.065e-03 / CHEB/ 3.182e-02 5.364e-03 3.659e-03 1.962e-03 / CHEB/ 1.105e-02 3.882e-03 2.626e-03 1.390e-03 /
987. CO(14) + CHO2(121) ⇔ CO2(213) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.4-12.6-7.0-4.2
log10(k(10 bar)/[mole,m,s]) -29.5-12.6-7.0-4.2
Chebyshev(coeffs=[[-21.24,-0.0504,-0.03406,-0.01798],[24.7,0.03155,0.02079,0.01048],[-0.02853,-0.01207,-0.007804,-0.003795],[-0.02053,0.003349,0.00213,0.001001],[-0.01361,0.004908,0.003345,0.001791],[-0.007802,0.003685,0.002497,0.001325]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 76.70
S298 (cal/mol*K) = 7.09
G298 (kcal/mol) = 74.59
! Library reaction: Unclassified CO(14)+CHO2(121)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.124e+01 -5.040e-02 -3.406e-02 -1.798e-02 / CHEB/ 2.470e+01 3.155e-02 2.079e-02 1.048e-02 / CHEB/ -2.853e-02 -1.207e-02 -7.804e-03 -3.795e-03 / CHEB/ -2.053e-02 3.349e-03 2.130e-03 1.001e-03 / CHEB/ -1.361e-02 4.908e-03 3.345e-03 1.791e-03 / CHEB/ -7.802e-03 3.685e-03 2.497e-03 1.325e-03 /
988. CO(14) + CHO2(121) ⇔ H(6) + C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-19.0-12.6-9.5
log10(k(10 bar)/[mole,m,s]) -38.6-19.0-12.6-9.5
Chebyshev(coeffs=[[-30.05,-0.04394,-0.02981,-0.01585],[28.62,0.02793,0.01855,0.009496],[-0.1148,-0.009604,-0.006251,-0.003079],[-0.07433,0.003238,0.002104,0.001033],[-0.04003,0.004502,0.003075,0.001653],[-0.01959,0.003262,0.00222,0.001187]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 90.55
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = 92.03
! Library reaction: Unclassified CO(14)+CHO2(121)(+M)=H(6)+C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.005e+01 -4.394e-02 -2.981e-02 -1.585e-02 / CHEB/ 2.862e+01 2.793e-02 1.855e-02 9.496e-03 / CHEB/ -1.148e-01 -9.604e-03 -6.251e-03 -3.079e-03 / CHEB/ -7.433e-02 3.238e-03 2.104e-03 1.033e-03 / CHEB/ -4.003e-02 4.502e-03 3.075e-03 1.653e-03 / CHEB/ -1.959e-02 3.262e-03 2.220e-03 1.187e-03 /
989. C2HO3(230) ⇔ CO(14) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -16.2-3.2+1.4+3.6
log10(k(10 bar)/[mole,m,s]) -15.2-2.2+2.3+4.6
Chebyshev(coeffs=[[-14.23,1.94,-0.04021,-0.02095],[18.83,0.04154,0.02704,0.01333],[0.2856,-0.01479,-0.009364,-0.004363],[0.04456,0.003957,0.002441,0.001076],[-0.04347,0.005376,0.003668,0.001967],[-0.04674,0.003884,0.002629,0.001392]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -4.45
S298 (cal/mol*K) = 29.78
G298 (kcal/mol) = -13.32
! Library reaction: Unclassified C2HO3(230)(+M)=CO(14)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.423e+01 1.940e+00 -4.021e-02 -2.095e-02 / CHEB/ 1.883e+01 4.154e-02 2.704e-02 1.333e-02 / CHEB/ 2.856e-01 -1.479e-02 -9.364e-03 -4.363e-03 / CHEB/ 4.456e-02 3.957e-03 2.441e-03 1.076e-03 / CHEB/ -4.347e-02 5.376e-03 3.668e-03 1.967e-03 / CHEB/ -4.674e-02 3.884e-03 2.629e-03 1.392e-03 /
990. CO(14) + CHO2(125) ⇔ CO2(213) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.2-14.0-6.9-3.3
log10(k(10 bar)/[mole,m,s]) -34.3-14.0-6.9-3.3
Chebyshev(coeffs=[[-25.27,-0.04946,-0.03343,-0.01765],[29.67,0.03264,0.02154,0.01089],[0.382,-0.01134,-0.00731,-0.003532],[0.1496,0.003657,0.002343,0.00112],[0.0485,0.004935,0.003369,0.00181],[0.01318,0.003581,0.002432,0.001296]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 89.83
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = 87.67
! Library reaction: Unclassified CO(14)+CHO2(125)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.527e+01 -4.946e-02 -3.343e-02 -1.765e-02 / CHEB/ 2.967e+01 3.264e-02 2.154e-02 1.089e-02 / CHEB/ 3.820e-01 -1.134e-02 -7.310e-03 -3.532e-03 / CHEB/ 1.496e-01 3.657e-03 2.343e-03 1.120e-03 / CHEB/ 4.850e-02 4.935e-03 3.369e-03 1.810e-03 / CHEB/ 1.318e-02 3.581e-03 2.432e-03 1.296e-03 /
991. CO(14) + CHO2(125) ⇔ H(6) + C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.3-19.5-11.7-7.7
log10(k(10 bar)/[mole,m,s]) -42.4-19.5-11.7-7.8
Chebyshev(coeffs=[[-33.14,-0.0429,-0.0291,-0.01547],[33.48,0.02909,0.01935,0.00993],[0.2112,-0.008887,-0.005764,-0.002818],[0.05549,0.003461,0.002261,0.001121],[0.009422,0.004401,0.003011,0.001624],[-0.0007075,0.003033,0.002069,0.001111]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 103.68
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = 105.10
! Library reaction: Unclassified CO(14)+CHO2(125)(+M)=H(6)+C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.314e+01 -4.290e-02 -2.910e-02 -1.547e-02 / CHEB/ 3.348e+01 2.909e-02 1.935e-02 9.930e-03 / CHEB/ 2.112e-01 -8.887e-03 -5.764e-03 -2.818e-03 / CHEB/ 5.549e-02 3.461e-03 2.261e-03 1.121e-03 / CHEB/ 9.422e-03 4.401e-03 3.011e-03 1.624e-03 / CHEB/ -7.075e-04 3.033e-03 2.069e-03 1.111e-03 /
992. C2HO3(230) ⇔ CO2(213) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -23.2-4.9+1.1+3.9
log10(k(10 bar)/[mole,m,s]) -22.2-3.9+2.1+4.9
Chebyshev(coeffs=[[-20.82,1.95,-0.03403,-0.01797],[26.62,0.03162,0.02083,0.01051],[-0.06791,-0.01202,-0.00777,-0.003776],[-0.07586,0.003378,0.002149,0.001012],[-0.09125,0.00492,0.003353,0.001796],[-0.06692,0.003688,0.002499,0.001326]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 85.39
S298 (cal/mol*K) = 37.06
G298 (kcal/mol) = 74.34
! Library reaction: Unclassified C2HO3(230)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.082e+01 1.950e+00 -3.403e-02 -1.797e-02 / CHEB/ 2.662e+01 3.162e-02 2.083e-02 1.051e-02 / CHEB/ -6.791e-02 -1.202e-02 -7.770e-03 -3.776e-03 / CHEB/ -7.586e-02 3.378e-03 2.149e-03 1.012e-03 / CHEB/ -9.125e-02 4.920e-03 3.353e-03 1.796e-03 / CHEB/ -6.692e-02 3.688e-03 2.499e-03 1.326e-03 /
993. C2HO3(230) ⇔ H(6) + C2O3(290) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.3-11.2-4.4-1.2
log10(k(10 bar)/[mole,m,s]) -31.3-10.3-3.4-0.3
Chebyshev(coeffs=[[-29.58,1.956,-0.02975,-0.01581],[30.56,0.02805,0.01863,0.00954],[-0.1479,-0.009522,-0.006195,-0.003049],[-0.1276,0.003276,0.00213,0.001048],[-0.117,0.004508,0.003079,0.001656],[-0.0785,0.003252,0.002214,0.001184]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 99.24
S298 (cal/mol*K) = 25.01
G298 (kcal/mol) = 91.78
! Library reaction: Unclassified C2HO3(230)(+M)=H(6)+C2O3(290)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.958e+01 1.956e+00 -2.975e-02 -1.581e-02 / CHEB/ 3.056e+01 2.805e-02 1.863e-02 9.540e-03 / CHEB/ -1.479e-01 -9.522e-03 -6.195e-03 -3.049e-03 / CHEB/ -1.276e-01 3.276e-03 2.130e-03 1.048e-03 / CHEB/ -1.170e-01 4.508e-03 3.079e-03 1.656e-03 / CHEB/ -7.850e-02 3.252e-03 2.214e-03 1.184e-03 /
994. CO(14) + CH2OH(32) ⇔ OH(8) + C2H2O(128) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.6-8.9-2.9+0.1
log10(k(10 bar)/[mole,m,s]) -26.6-8.9-2.9+0.1
Chebyshev(coeffs=[[-18.2,-0.001142,-0.0007946,-0.0004407],[25.98,0.0006039,0.0004199,0.0002327],[0.07746,-0.0004642,-0.0003227,-0.0001788],[0.02126,-4.936e-05,-3.441e-05,-1.916e-05],[0.00474,3.032e-05,2.111e-05,1.173e-05],[0.0004717,5.733e-05,3.988e-05,2.212e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 80.49
S298 (cal/mol*K) = 2.92
G298 (kcal/mol) = 79.61
! Library reaction: Unclassified CO(14)+CH2OH(32)(+M)=OH(8)+C2H2O(128)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.820e+01 -1.142e-03 -7.946e-04 -4.407e-04 / CHEB/ 2.598e+01 6.039e-04 4.199e-04 2.327e-04 / CHEB/ 7.746e-02 -4.642e-04 -3.227e-04 -1.788e-04 / CHEB/ 2.126e-02 -4.936e-05 -3.441e-05 -1.916e-05 / CHEB/ 4.740e-03 3.032e-05 2.111e-05 1.173e-05 / CHEB/ 4.717e-04 5.733e-05 3.988e-05 2.212e-05 /
995. CO2(15) + C2HO2(133) ⇔ CHO2(121) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -42.3-17.9-9.5-5.0
log10(k(10 bar)/[mole,m,s]) -42.3-17.9-9.5-5.0
Chebyshev(coeffs=[[-33.15,-0.002838,-0.001954,-0.001065],[36.51,0.002214,0.00154,0.0008539],[0.01909,0.001595,0.001082,0.0005754],[0.1838,-0.0002923,-0.0002135,-0.0001276],[0.125,-0.0009116,-0.0006193,-0.0003301],[0.0359,-0.0002516,-0.0001621,-7.825e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 97.05
S298 (cal/mol*K) = 32.69
G298 (kcal/mol) = 87.31
! Library reaction: Unclassified CO2(15)+C2HO2(133)(+M)=CHO2(121)+C2O2(813)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.315e+01 -2.838e-03 -1.954e-03 -1.065e-03 / CHEB/ 3.651e+01 2.214e-03 1.540e-03 8.539e-04 / CHEB/ 1.909e-02 1.595e-03 1.082e-03 5.754e-04 / CHEB/ 1.838e-01 -2.923e-04 -2.135e-04 -1.276e-04 / CHEB/ 1.250e-01 -9.116e-04 -6.193e-04 -3.301e-04 / CHEB/ 3.590e-02 -2.516e-04 -1.621e-04 -7.825e-05 /
996. CO2(15) + C2HO2(133) ⇔ CHO2(125) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.2-9.1-3.5-0.8
log10(k(10 bar)/[mole,m,s]) -27.3-9.1-3.5-0.8
Chebyshev(coeffs=[[-19.31,-0.1449,-0.08188,-0.02983],[26.8,0.1257,0.07385,0.02908],[-0.552,0.02013,0.009828,0.002129],[-0.1761,-0.003899,-0.002502,-0.00113],[-0.05236,-0.0006067,-0.0005494,-0.0003253],[-0.01493,0.0009431,0.0001725,-0.0001808]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 83.92
S298 (cal/mol*K) = 32.51
G298 (kcal/mol) = 74.24
! Library reaction: Unclassified CO2(15)+C2HO2(133)(+M)=CHO2(125)+C2O2(813)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.931e+01 -1.449e-01 -8.188e-02 -2.983e-02 / CHEB/ 2.680e+01 1.257e-01 7.385e-02 2.908e-02 / CHEB/ -5.520e-01 2.013e-02 9.828e-03 2.129e-03 / CHEB/ -1.761e-01 -3.899e-03 -2.502e-03 -1.130e-03 / CHEB/ -5.236e-02 -6.067e-04 -5.494e-04 -3.253e-04 / CHEB/ -1.493e-02 9.431e-04 1.725e-04 -1.808e-04 /
997. C2HO2(812) ⇔ CO(14) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.2+5.6+7.4+8.1
log10(k(10 bar)/[mole,m,s]) -1.1+6.1+8.1+8.9
Chebyshev(coeffs=[[-0.8062,0.7771,-0.1505,0.01555],[9.919,0.7742,-0.006719,-0.03098],[-0.4707,0.2446,0.05415,-0.007033],[-0.2015,0.03567,0.03042,0.004785],[-0.06252,-0.01622,0.008002,0.00327],[-0.009779,-0.01486,-0.001618,0.0006704]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -8.30
S298 (cal/mol*K) = 37.67
G298 (kcal/mol) = -19.53
! Library reaction: Unclassified C2HO2(812)(+M)=CO(14)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -8.062e-01 7.771e-01 -1.505e-01 1.555e-02 / CHEB/ 9.919e+00 7.742e-01 -6.719e-03 -3.098e-02 / CHEB/ -4.707e-01 2.446e-01 5.415e-02 -7.033e-03 / CHEB/ -2.015e-01 3.567e-02 3.042e-02 4.785e-03 / CHEB/ -6.252e-02 -1.622e-02 8.002e-03 3.270e-03 / CHEB/ -9.779e-03 -1.486e-02 -1.618e-03 6.704e-04 /
998. C2HO2(812) ⇔ C2HO2(133) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -5.6+1.2+3.0+3.7
log10(k(10 bar)/[mole,m,s]) -4.5+2.7+4.7+5.5
Chebyshev(coeffs=[[-5.121,2.76,-0.1513,0.01623],[9.703,0.7584,-0.01117,-0.0304],[-0.3817,0.2431,0.05155,-0.007575],[-0.1938,0.0378,0.03025,0.004295],[-0.1016,-0.01463,0.008648,0.003159],[-0.05544,-0.01416,-0.001148,0.000736]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -7.00
S298 (cal/mol*K) = 4.06
G298 (kcal/mol) = -8.21
! Library reaction: Unclassified C2HO2(812)(+M)=C2HO2(133)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.121e+00 2.760e+00 -1.513e-01 1.623e-02 / CHEB/ 9.703e+00 7.584e-01 -1.117e-02 -3.040e-02 / CHEB/ -3.817e-01 2.431e-01 5.155e-02 -7.575e-03 / CHEB/ -1.938e-01 3.780e-02 3.025e-02 4.295e-03 / CHEB/ -1.016e-01 -1.463e-02 8.648e-03 3.159e-03 / CHEB/ -5.544e-02 -1.416e-02 -1.148e-03 7.360e-04 /
999. H(6) + C2O2(813) ⇔ C2HO2(812) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.1+0.2-0.0-0.2
log10(k(10 bar)/[mole,m,s]) +1.1+1.2+1.0+0.8
Chebyshev(coeffs=[[5.937,1.957,-0.02125,-0.006119],[0.08783,0.05593,0.0253,0.005124],[-0.2681,-0.0178,-0.005887,0.0007846],[-0.1474,0.001628,-0.0001918,-0.0007667],[-0.04015,0.00119,0.0005278,1.696e-05],[0.0003321,-0.0006469,-0.0002513,-1.423e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -78.31
S298 (cal/mol*K) = -54.92
G298 (kcal/mol) = -61.94
! Library reaction: Unclassified H(6)+C2O2(813)(+M)=C2HO2(812)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.937e+00 1.957e+00 -2.125e-02 -6.119e-03 / CHEB/ 8.783e-02 5.593e-02 2.530e-02 5.124e-03 / CHEB/ -2.681e-01 -1.780e-02 -5.887e-03 7.846e-04 / CHEB/ -1.474e-01 1.628e-03 -1.918e-04 -7.667e-04 / CHEB/ -4.015e-02 1.190e-03 5.278e-04 1.696e-05 / CHEB/ 3.321e-04 -6.469e-04 -2.513e-04 -1.423e-05 /
1000. CO2(15) + HCO(16) ⇔ C2HO3(631) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.3-15.6-9.5-6.6
log10(k(10 bar)/[mole,m,s]) -32.3-14.7-8.6-5.7
Chebyshev(coeffs=[[-24.65,1.891,-0.07165,-0.03612],[25.43,0.06693,0.04228,0.01964],[0.3419,-0.02239,-0.01361,-0.00581],[0.03291,0.003465,0.001944,0.0006712],[-0.08164,0.00897,0.005874,0.002924],[-0.08509,0.007292,0.004793,0.002406]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 10.33
S298 (cal/mol*K) = -30.65
G298 (kcal/mol) = 19.46
! Library reaction: Unclassified CO2(15)+HCO(16)(+M)=C2HO3(631)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.465e+01 1.891e+00 -7.165e-02 -3.612e-02 / CHEB/ 2.543e+01 6.693e-02 4.228e-02 1.964e-02 / CHEB/ 3.419e-01 -2.239e-02 -1.361e-02 -5.810e-03 / CHEB/ 3.291e-02 3.465e-03 1.944e-03 6.712e-04 / CHEB/ -8.164e-02 8.970e-03 5.874e-03 2.924e-03 / CHEB/ -8.509e-02 7.292e-03 4.793e-03 2.406e-03 /
1001. CO2(15) + HCO(16) ⇔ O(7) + C2HO2(133) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -51.0-22.5-12.9-8.1
log10(k(10 bar)/[mole,m,s]) -51.0-22.5-12.9-8.1
Chebyshev(coeffs=[[-41.17,-0.01418,-0.009798,-0.005372],[41.82,0.005529,0.0038,0.002066],[0.07443,-0.002587,-0.001769,-0.0009528],[-0.007293,0.0009402,0.0006436,0.0003475],[-0.008587,0.001831,0.001261,0.0006879],[-0.01022,0.001801,0.001239,0.000674]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 128.61
S298 (cal/mol*K) = 0.99
G298 (kcal/mol) = 128.32
! Library reaction: Unclassified CO2(15)+HCO(16)(+M)=O(7)+C2HO2(133)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.117e+01 -1.418e-02 -9.798e-03 -5.372e-03 / CHEB/ 4.182e+01 5.529e-03 3.800e-03 2.066e-03 / CHEB/ 7.443e-02 -2.587e-03 -1.769e-03 -9.528e-04 / CHEB/ -7.293e-03 9.402e-04 6.436e-04 3.475e-04 / CHEB/ -8.587e-03 1.831e-03 1.261e-03 6.879e-04 / CHEB/ -1.022e-02 1.801e-03 1.239e-03 6.740e-04 /
1002. CO2(15) + HCO(16) ⇔ CO2(213) + HCO(16) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.1-14.3-6.8-3.2
log10(k(10 bar)/[mole,m,s]) -37.2-14.3-6.8-3.2
Chebyshev(coeffs=[[-28.19,-0.04304,-0.02928,-0.01564],[33.38,0.01483,0.009908,0.005126],[-0.09391,-0.008779,-0.0058,-0.00294],[-0.06213,0.001955,0.00128,0.0006369],[-0.02917,0.00511,0.00344,0.001804],[-0.01738,0.005151,0.003453,0.001797]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17
! Library reaction: Unclassified CO2(15)+HCO(16)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.819e+01 -4.304e-02 -2.928e-02 -1.564e-02 / CHEB/ 3.338e+01 1.483e-02 9.908e-03 5.126e-03 / CHEB/ -9.391e-02 -8.779e-03 -5.800e-03 -2.940e-03 / CHEB/ -6.213e-02 1.955e-03 1.280e-03 6.369e-04 / CHEB/ -2.917e-02 5.110e-03 3.440e-03 1.804e-03 / CHEB/ -1.738e-02 5.151e-03 3.453e-03 1.797e-03 / DUPLICATE
1003. CO2(15) + HCO(16) ⇔ H(6) + C2O3(295) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -46.9-20.6-11.6-7.1
log10(k(10 bar)/[mole,m,s]) -46.9-20.6-11.6-7.1
Chebyshev(coeffs=[[-37.12,-0.02284,-0.0157,-0.008536],[38.37,0.01036,0.007062,0.003782],[0.353,-0.004193,-0.00283,-0.001491],[0.05853,0.00143,0.0009671,0.0005111],[-0.001234,0.002722,0.001864,0.001008],[-0.008928,0.002676,0.001829,0.0009843]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 115.51
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = 118.92
! Library reaction: Unclassified CO2(15)+HCO(16)(+M)=H(6)+C2O3(295)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.712e+01 -2.284e-02 -1.570e-02 -8.536e-03 / CHEB/ 3.837e+01 1.036e-02 7.062e-03 3.782e-03 / CHEB/ 3.530e-01 -4.193e-03 -2.830e-03 -1.491e-03 / CHEB/ 5.853e-02 1.430e-03 9.671e-04 5.111e-04 / CHEB/ -1.234e-03 2.722e-03 1.864e-03 1.008e-03 / CHEB/ -8.928e-03 2.676e-03 1.829e-03 9.843e-04 /
1004. CO2(15) + HCO(16) ⇔ OH(8) + C2O2(813) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -40.1-15.4-7.4-3.5
log10(k(10 bar)/[mole,m,s]) -40.1-15.4-7.4-3.6
Chebyshev(coeffs=[[-30.92,-0.03815,-0.02618,-0.01419],[36,0.01749,0.01195,0.00643],[-0.1543,-0.01049,-0.007095,-0.003753],[-0.1632,0.001524,0.001015,0.0005221],[-0.07466,0.004011,0.002731,0.001461],[-0.03129,0.00418,0.002832,0.001502]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 111.12
S298 (cal/mol*K) = 29.90
G298 (kcal/mol) = 102.21
! Library reaction: Unclassified CO2(15)+HCO(16)(+M)=OH(8)+C2O2(813)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.092e+01 -3.815e-02 -2.618e-02 -1.419e-02 / CHEB/ 3.600e+01 1.749e-02 1.195e-02 6.430e-03 / CHEB/ -1.543e-01 -1.049e-02 -7.095e-03 -3.753e-03 / CHEB/ -1.632e-01 1.524e-03 1.015e-03 5.221e-04 / CHEB/ -7.466e-02 4.011e-03 2.731e-03 1.461e-03 / CHEB/ -3.129e-02 4.180e-03 2.832e-03 1.502e-03 /
1005. C2HO2(812) ⇔ O(7) + HCCO(20) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -41.0-17.6-10.0-6.4
log10(k(10 bar)/[mole,m,s]) -40.0-16.6-9.0-5.4
Chebyshev(coeffs=[[-38.18,1.995,-0.003796,-0.002096],[34.48,0.004632,0.003208,0.001767],[-0.3527,2.016e-05,1.724e-05,1.25e-05],[-0.1271,-6.178e-05,-4.29e-05,-2.372e-05],[-0.02158,-8.993e-05,-6.253e-05,-3.466e-05],[0.003613,-0.0001049,-7.285e-05,-4.031e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 110.08
S298 (cal/mol*K) = 34.25
G298 (kcal/mol) = 99.87
! Library reaction: Unclassified C2HO2(812)(+M)=O(7)+HCCO(20)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.818e+01 1.995e+00 -3.796e-03 -2.096e-03 / CHEB/ 3.448e+01 4.632e-03 3.208e-03 1.767e-03 / CHEB/ -3.527e-01 2.016e-05 1.724e-05 1.250e-05 / CHEB/ -1.271e-01 -6.178e-05 -4.290e-05 -2.372e-05 / CHEB/ -2.158e-02 -8.993e-05 -6.253e-05 -3.466e-05 / CHEB/ 3.613e-03 -1.049e-04 -7.285e-05 -4.031e-05 /
1006. HO2(12) + CH2O2(77) ⇔ O2(2) + CH3O2(749) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -10.8-1.8+0.9+2.2
log10(k(10 bar)/[mole,m,s]) -11.6-2.1+0.8+2.1
Chebyshev(coeffs=[[-3.826,-1.073,-0.1662,0.01515],[12.94,0.9076,0.0219,-0.04917],[-0.0537,0.1971,0.09269,-0.006353],[-0.127,-0.03786,0.03151,0.01646],[-0.0566,-0.05103,-0.007887,0.008763],[-0.0113,-0.01844,-0.01157,-0.0005818]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 37.93
S298 (cal/mol*K) = 1.22
G298 (kcal/mol) = 37.57
! Library reaction: Unclassified HO2(12)+CH2O2(77)(+M)=O2(2)+CH3O2(749)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.826e+00 -1.073e+00 -1.662e-01 1.515e-02 / CHEB/ 1.294e+01 9.076e-01 2.190e-02 -4.917e-02 / CHEB/ -5.370e-02 1.971e-01 9.269e-02 -6.353e-03 / CHEB/ -1.270e-01 -3.786e-02 3.151e-02 1.646e-02 / CHEB/ -5.660e-02 -5.103e-02 -7.887e-03 8.763e-03 / CHEB/ -1.130e-02 -1.844e-02 -1.157e-02 -5.818e-04 /
1007. HO2(12) + CH2O2(77) ⇔ OH(8) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -13.7-4.3-1.2+0.3
log10(k(10 bar)/[mole,m,s]) -14.5-4.5-1.3+0.3
Chebyshev(coeffs=[[-6.639,-0.9395,-0.1826,0.01449],[13.78,0.8812,0.07494,-0.05254],[0.1102,0.1377,0.09625,0.007547],[-0.04383,-0.06364,0.01555,0.02003],[-0.01722,-0.05187,-0.01732,0.005058],[0.001625,-0.01239,-0.01237,-0.003678]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -49.83
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = -47.95
! Library reaction: Unclassified HO2(12)+CH2O2(77)(+M)=OH(8)+CH2O3(747)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.639e+00 -9.395e-01 -1.826e-01 1.449e-02 / CHEB/ 1.378e+01 8.812e-01 7.494e-02 -5.254e-02 / CHEB/ 1.102e-01 1.377e-01 9.625e-02 7.547e-03 / CHEB/ -4.383e-02 -6.364e-02 1.555e-02 2.003e-02 / CHEB/ -1.722e-02 -5.187e-02 -1.732e-02 5.058e-03 / CHEB/ 1.625e-03 -1.239e-02 -1.237e-02 -3.678e-03 /
1008. CO2(213) + CH2OH(32) ⇔ CHO2(125) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.8+7.1+7.3
Arrhenius(A=(3.09112e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -75.44
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -73.37
! Library reaction: Unclassified CO2(213)+CH2OH(32)=CHO2(125)+CH2O(19) 3.091120e+07 1.757 0.000
1009. CO2(213) + CH3O(26) ⇔ CHO2(125) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(9.27336e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.53
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -83.16
! Library reaction: Unclassified CO2(213)+CH3O(26)=CHO2(125)+CH2O(19) 9.273360e+07 1.757 0.000
1010. HCO(16) + C2O3(295) ⇔ CO(14) + C2HO3(631) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+7.5+6.9+6.5
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.49
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -90.04
! Library reaction: Unclassified HCO(16)+C2O3(295)=CO(14)+C2HO3(631) 2.480000e+23 -3.290 0.000
1011. OH(8) + S(1029) ⇔ H2O(3) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -122.20
S298 (cal/mol*K) = -11.77
G298 (kcal/mol) = -118.69
! Library reaction: Unclassified OH(8)+S(1029)=H2O(3)+CH2O3(747) 7.230000e+13 0.000 0.000
1012. H(6) + S(1029) ⇔ H2(9) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -107.64
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -104.94
! Library reaction: Unclassified H(6)+S(1029)=H2(9)+CH2O3(747) 6.000000e+13 0.000 0.000
1013. CH3(18) + S(1029) ⇔ CH2O3(747) + CH4(1) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+8.4+8.4+8.4
Arrhenius(A=(2.547e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -108.41
S298 (cal/mol*K) = -14.78
G298 (kcal/mol) = -104.01
! Library reaction: Unclassified CH3(18)+S(1029)=CH2O3(747)+CH4(1) 2.547000e+14 -0.000 0.000
1014. O(7) + S(1029) ⇔ OH(8) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+8.4+8.4+8.4
Arrhenius(A=(2.712e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -106.24
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -104.03
! Library reaction: Unclassified O(7)+S(1029)=OH(8)+CH2O3(747) 2.712000e+14 -0.000 0.000
1015. S(1029) ⇔ H(6) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.2+8.7+9.4+9.5
log10(k(10 bar)/[mole,m,s]) +6.3+9.1+10.1+10.4
Chebyshev(coeffs=[[6.549,0.6369,-0.09247,0.00559],[3.099,0.8664,-0.04883,-0.01569],[0.06921,0.3582,0.04557,-0.01169],[-0.1194,0.09891,0.04054,0.002038],[-0.08989,0.003518,0.01686,0.004745],[-0.03325,-0.02431,0.003437,0.002751]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -3.44
S298 (cal/mol*K) = 14.53
G298 (kcal/mol) = -7.77
! Library reaction: Unclassified S(1029)(+M)=H(6)+CH2O3(747)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.549e+00 6.369e-01 -9.247e-02 5.590e-03 / CHEB/ 3.099e+00 8.664e-01 -4.883e-02 -1.569e-02 / CHEB/ 6.921e-02 3.582e-01 4.557e-02 -1.169e-02 / CHEB/ -1.194e-01 9.891e-02 4.054e-02 2.038e-03 / CHEB/ -8.989e-02 3.518e-03 1.686e-02 4.745e-03 / CHEB/ -3.325e-02 -2.431e-02 3.437e-03 2.751e-03 /
1016. S(1029) + C2H(21) ⇔ CH2O3(747) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(3.60999e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -136.77
S298 (cal/mol*K) = -15.85
G298 (kcal/mol) = -132.04
! Library reaction: Unclassified S(1029)+C2H(21)=CH2O3(747)+C2H2(22) 3.609990e+13 -0.000 0.000
1017. S(1029) + C2H3(28) ⇔ CH2O3(747) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -113.88
S298 (cal/mol*K) = -16.32
G298 (kcal/mol) = -109.01
! Library reaction: Unclassified S(1029)+C2H3(28)=CH2O3(747)+C2H4(29) 9.030000e+13 0.000 0.000
1018. CHO2(121) + S(1029) ⇔ CH2O2(77) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.7+8.0+8.3
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -115.80
S298 (cal/mol*K) = -13.77
G298 (kcal/mol) = -111.69
! Library reaction: Unclassified CHO2(121)+S(1029)=CH2O2(77)+CH2O3(747) 9.198240e+07 1.910 0.000
1019. CHO2(125) + S(1029) ⇔ CH2O2(77) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+7.2+7.2+7.2
Arrhenius(A=(1.446e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.67
S298 (cal/mol*K) = -13.59
G298 (kcal/mol) = -98.62
! Library reaction: Unclassified CHO2(125)+S(1029)=CH2O2(77)+CH2O3(747) 1.446000e+13 -0.000 0.000
1020. HCO(16) + S(1029) ⇔ CH2O(19) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -91.74
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = -87.51
! Library reaction: Unclassified HCO(16)+S(1029)=CH2O(19)+CH2O3(747) 5.430000e+14 0.000 0.000
1021. CHO3(309) + S(1029) ⇔ CH2O3(747) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.7+8.0+8.3
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -113.59
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = -109.32
! Library reaction: Unclassified CHO3(309)+S(1029)=CH2O3(747)+CH2O3(747) 9.198240e+07 1.910 0.000
1022. CH3(18) + C3H3(635) ⇔ C2H3(28) + C2H3(28) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.0+1.2+3.0+4.0
log10(k(10 bar)/[mole,m,s]) -4.4+0.9+2.7+3.7
Chebyshev(coeffs=[[2.425,-0.666,-0.3279,-0.08154],[7.754,0.2238,0.08957,0.009325],[0.07415,-0.05395,-0.01549,0.003407],[0.05109,0.00481,-0.00111,-0.002698],[0.01584,0.02533,0.007848,-0.002455],[-0.002109,0.01169,0.004211,-0.0006801]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 22.51
S298 (cal/mol*K) = 4.70
G298 (kcal/mol) = 21.11
! Library reaction: Unclassified CH3(18)+C3H3(635)(+M)=C2H3(28)+C2H3(28)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.425e+00 -6.660e-01 -3.279e-01 -8.154e-02 / CHEB/ 7.754e+00 2.238e-01 8.957e-02 9.325e-03 / CHEB/ 7.415e-02 -5.395e-02 -1.549e-02 3.407e-03 / CHEB/ 5.109e-02 4.810e-03 -1.110e-03 -2.698e-03 / CHEB/ 1.584e-02 2.533e-02 7.848e-03 -2.455e-03 / CHEB/ -2.109e-03 1.169e-02 4.211e-03 -6.801e-04 /
1023. HO2(12) + CH2CO(27) ⇔ CO(14) + CH3O2(36) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.6-11.7-6.1-3.2
log10(k(10 bar)/[mole,m,s]) -27.6-11.7-6.1-3.2
Chebyshev(coeffs=[[-19.25,-0.01082,-0.007479,-0.004104],[23.31,0.009702,0.006681,0.003644],[0.3337,-0.001971,-0.001346,-0.0007243],[0.1184,-0.001088,-0.0007565,-0.000419],[0.04016,-0.0001533,-0.0001078,-6.086e-05],[0.01166,0.0001349,9.356e-05,5.165e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -13.11
! Library reaction: Unclassified HO2(12)+CH2CO(27)(+M)=CO(14)+CH3O2(36)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.925e+01 -1.082e-02 -7.479e-03 -4.104e-03 / CHEB/ 2.331e+01 9.702e-03 6.681e-03 3.644e-03 / CHEB/ 3.337e-01 -1.971e-03 -1.346e-03 -7.243e-04 / CHEB/ 1.184e-01 -1.088e-03 -7.565e-04 -4.190e-04 / CHEB/ 4.016e-02 -1.533e-04 -1.078e-04 -6.086e-05 / CHEB/ 1.166e-02 1.349e-04 9.356e-05 5.165e-05 / DUPLICATE
1024. HO2(12) + CO3(268) ⇔ O2(2) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.0+5.9+5.7
Arrhenius(A=(7.3458e+14,'cm^3/(mol*s)'), n=-0.947, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -79.61
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -78.15
! Library reaction: Unclassified HO2(12)+CO3(268)=O2(2)+CHO3(309) 7.345800e+14 -0.947 0.000
1025. OH(8) + CO3(1196) ⇔ HO2(12) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.2+2.4+3.8+4.6
log10(k(10 bar)/[mole,m,s]) -1.2+2.4+3.8+4.6
Chebyshev(coeffs=[[5.484,-0.01044,-0.007214,-0.00396],[5.247,0.0068,0.004678,0.002548],[0.2782,-0.003204,-0.002201,-0.001195],[0.106,-0.0001937,-0.000141,-8.397e-05],[0.03118,-0.0002143,-0.0001469,-7.953e-05],[0.009348,-5.571e-05,-3.888e-05,-2.168e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -62.08
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = -62.26
! Library reaction: Unclassified OH(8)+CO3(1196)(+M)=HO2(12)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.484e+00 -1.044e-02 -7.214e-03 -3.960e-03 / CHEB/ 5.247e+00 6.800e-03 4.678e-03 2.548e-03 / CHEB/ 2.782e-01 -3.204e-03 -2.201e-03 -1.195e-03 / CHEB/ 1.060e-01 -1.937e-04 -1.410e-04 -8.397e-05 / CHEB/ 3.118e-02 -2.143e-04 -1.469e-04 -7.953e-05 / CHEB/ 9.348e-03 -5.571e-05 -3.888e-05 -2.168e-05 / DUPLICATE
1026. OH(8) + CO3(1196) ⇔ HO2(12) + CO2(213) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -10.8-1.8+1.3+3.0
log10(k(10 bar)/[mole,m,s]) -10.8-1.8+1.3+3.0
Chebyshev(coeffs=[[-3.542,-0.05672,-0.03777,-0.01943],[13.31,0.05995,0.03918,0.01946],[0.1149,-0.01336,-0.008187,-0.003547],[0.08145,-0.0004501,-0.0005783,-0.000555],[0.03373,0.0001241,0.0001063,7.504e-05],[0.007235,-4.172e-05,-1.891e-05,-9.481e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 42.05
S298 (cal/mol*K) = 10.55
G298 (kcal/mol) = 38.91
! Library reaction: Unclassified OH(8)+CO3(1196)(+M)=HO2(12)+CO2(213)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.542e+00 -5.672e-02 -3.777e-02 -1.943e-02 / CHEB/ 1.331e+01 5.995e-02 3.918e-02 1.946e-02 / CHEB/ 1.149e-01 -1.336e-02 -8.187e-03 -3.547e-03 / CHEB/ 8.145e-02 -4.501e-04 -5.783e-04 -5.550e-04 / CHEB/ 3.373e-02 1.241e-04 1.063e-04 7.504e-05 / CHEB/ 7.235e-03 -4.172e-05 -1.891e-05 -9.481e-07 / DUPLICATE
1027. OH(8) + CO3(1196) ⇔ OH(8) + CO3(131) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -21.6-7.2-2.3+0.1
log10(k(10 bar)/[mole,m,s]) -21.6-7.2-2.3+0.1
Chebyshev(coeffs=[[-13.7,-0.0685,-0.04545,-0.02322],[21.25,0.06325,0.04105,0.02012],[0.02732,-0.003202,-0.001441,-9.942e-05],[0.03622,-0.002885,-0.00197,-0.001055],[0.02335,-0.0006176,-0.0004632,-0.0002871],[0.007911,3.688e-05,2.36e-05,1.095e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 66.60
S298 (cal/mol*K) = 5.78
G298 (kcal/mol) = 64.88
! Library reaction: Unclassified OH(8)+CO3(1196)(+M)=OH(8)+CO3(131)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.370e+01 -6.850e-02 -4.545e-02 -2.322e-02 / CHEB/ 2.125e+01 6.325e-02 4.105e-02 2.012e-02 / CHEB/ 2.732e-02 -3.202e-03 -1.441e-03 -9.942e-05 / CHEB/ 3.622e-02 -2.885e-03 -1.970e-03 -1.055e-03 / CHEB/ 2.335e-02 -6.176e-04 -4.632e-04 -2.871e-04 / CHEB/ 7.911e-03 3.688e-05 2.360e-05 1.095e-05 /
1028. HCO(16) + HCO(16) ⇔ CO(14) + CH2O(19) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.6+4.4+4.7+4.9
log10(k(10 bar)/[mole,m,s]) +3.0+4.2+4.6+4.9
Chebyshev(coeffs=[[9.569,-0.783,-0.1715,0.003844],[1.271,0.832,0.1156,-0.03216],[0.1239,0.0391,0.08065,0.02101],[0.01427,-0.06539,-0.004667,0.01294],[0.01538,-0.02189,-0.01681,-0.002489],[0.003033,-0.007324,-0.006461,-0.003315]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -72.62
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -70.32
! Library reaction: Unclassified HCO(16)+HCO(16)(+M)=CO(14)+CH2O(19)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.569e+00 -7.830e-01 -1.715e-01 3.844e-03 / CHEB/ 1.271e+00 8.320e-01 1.156e-01 -3.216e-02 / CHEB/ 1.239e-01 3.910e-02 8.065e-02 2.101e-02 / CHEB/ 1.427e-02 -6.539e-02 -4.667e-03 1.294e-02 / CHEB/ 1.538e-02 -2.189e-02 -1.681e-02 -2.489e-03 / CHEB/ 3.033e-03 -7.324e-03 -6.461e-03 -3.315e-03 /
1029. HCO(16) + HCO(16) ⇔ H(6) + C2HO2(133) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.5+1.8+3.3+4.2
log10(k(10 bar)/[mole,m,s]) -2.6+1.8+3.3+4.2
Chebyshev(coeffs=[[4.108,-0.1288,-0.07847,-0.03388],[6.337,0.1608,0.09524,0.03844],[0.1708,-0.0244,-0.01071,-0.0006518],[0.04577,-0.01046,-0.007459,-0.004192],[0.01331,0.003014,0.001344,6.556e-05],[0.001448,0.0001418,7.978e-05,3.114e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 16.99
S298 (cal/mol*K) = -12.59
G298 (kcal/mol) = 20.74
! Library reaction: Unclassified HCO(16)+HCO(16)(+M)=H(6)+C2HO2(133)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.108e+00 -1.288e-01 -7.847e-02 -3.388e-02 / CHEB/ 6.337e+00 1.608e-01 9.524e-02 3.844e-02 / CHEB/ 1.708e-01 -2.440e-02 -1.071e-02 -6.518e-04 / CHEB/ 4.577e-02 -1.046e-02 -7.459e-03 -4.192e-03 / CHEB/ 1.331e-02 3.014e-03 1.344e-03 6.556e-05 / CHEB/ 1.448e-03 1.418e-04 7.978e-05 3.114e-05 /
1030. OH(8) + CH2O3(220) ⇔ H2O(3) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -123.37
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = -119.89
! Library reaction: Unclassified OH(8)+CH2O3(220)=H2O(3)+CHO3(309) 1.000000e+13 0.000 0.000
1031. CO2(15) + CH2O2(77) ⇔ CO(14) + CH2O3(220) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -52.3-24.4-15.4-11.0
log10(k(10 bar)/[mole,m,s]) -52.3-24.4-15.4-11.0
Chebyshev(coeffs=[[-42.83,-0.007689,-0.005323,-0.002929],[40.91,0.006385,0.00442,0.002432],[-0.3351,-0.0001891,-0.0001192,-5.488e-05],[-0.1178,-9.26e-05,-6.033e-05,-2.977e-05],[-0.03914,-7.885e-05,-5.157e-05,-2.565e-05],[-0.02231,-5.193e-05,-3.39e-05,-1.68e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 126.75
S298 (cal/mol*K) = 14.81
G298 (kcal/mol) = 122.33
! Library reaction: Unclassified CO2(15)+CH2O2(77)(+M)=CO(14)+CH2O3(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -4.283e+01 -7.689e-03 -5.323e-03 -2.929e-03 / CHEB/ 4.091e+01 6.385e-03 4.420e-03 2.432e-03 / CHEB/ -3.351e-01 -1.891e-04 -1.192e-04 -5.488e-05 / CHEB/ -1.178e-01 -9.260e-05 -6.033e-05 -2.977e-05 / CHEB/ -3.914e-02 -7.885e-05 -5.157e-05 -2.565e-05 / CHEB/ -2.231e-02 -5.193e-05 -3.390e-05 -1.680e-05 /
1032. H(6) + CH2O3(220) ⇔ H2(9) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -108.81
S298 (cal/mol*K) = -8.98
G298 (kcal/mol) = -106.14
! Library reaction: Unclassified H(6)+CH2O3(220)=H2(9)+CHO3(309) 1.810000e+13 -0.000 0.000
1033. CH2O(19) + CH2O2(77) ⇔ CH2(T)(17) + CH2O3(220) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -69.2-29.9-17.0-10.6
log10(k(10 bar)/[mole,m,s]) -69.2-29.9-17.0-10.6
Chebyshev(coeffs=[[-58.04,-0.001184,-0.0008237,-0.0004569],[57.49,0.0003778,0.0002627,0.0001457],[-0.1533,0.0002227,0.0001549,8.589e-05],[-0.07951,9.08e-05,6.317e-05,3.504e-05],[-0.03806,3.343e-05,2.326e-05,1.291e-05],[-0.02226,9.697e-06,6.752e-06,3.751e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 178.66
S298 (cal/mol*K) = 13.06
G298 (kcal/mol) = 174.77
! Library reaction: Unclassified CH2O(19)+CH2O2(77)(+M)=CH2(T)(17)+CH2O3(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -5.804e+01 -1.184e-03 -8.237e-04 -4.569e-04 / CHEB/ 5.749e+01 3.778e-04 2.627e-04 1.457e-04 / CHEB/ -1.533e-01 2.227e-04 1.549e-04 8.589e-05 / CHEB/ -7.951e-02 9.080e-05 6.317e-05 3.504e-05 / CHEB/ -3.806e-02 3.343e-05 2.326e-05 1.291e-05 / CHEB/ -2.226e-02 9.697e-06 6.752e-06 3.751e-06 /
1034. CH2O3(220) ⇔ OH(8) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +8.5+9.5+9.6+9.5
log10(k(10 bar)/[mole,m,s]) +8.4+10.1+10.4+10.5
Chebyshev(coeffs=[[8.01,0.6148,-0.3511,-0.003062],[1.777,1.219,0.2019,-0.04327],[-0.2408,0.1641,0.1043,0.009774],[-0.09452,-0.008459,0.01952,0.01358],[-0.04502,-0.02931,-0.0004209,0.006528],[-0.02474,-0.0131,-0.006777,0.001511]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -3.02
S298 (cal/mol*K) = 25.95
G298 (kcal/mol) = -10.75
! Library reaction: Unclassified CH2O3(220)(+M)=OH(8)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.010e+00 6.148e-01 -3.511e-01 -3.062e-03 / CHEB/ 1.777e+00 1.219e+00 2.019e-01 -4.327e-02 / CHEB/ -2.408e-01 1.641e-01 1.043e-01 9.774e-03 / CHEB/ -9.452e-02 -8.459e-03 1.952e-02 1.358e-02 / CHEB/ -4.502e-02 -2.931e-02 -4.209e-04 6.528e-03 / CHEB/ -2.474e-02 -1.310e-02 -6.777e-03 1.511e-03 /
1035. O(7) + CH2O3(220) ⇔ OH(8) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -107.41
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -105.23
! Library reaction: Unclassified O(7)+CH2O3(220)=OH(8)+CHO3(309) 3.000000e+13 0.000 0.000
1036. CH2O3(220) ⇔ H(6) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.0+7.9+8.4+8.7
log10(k(10 bar)/[mole,m,s]) +7.1+8.7+9.3+9.7
Chebyshev(coeffs=[[6.832,0.7948,-0.2744,0.0214],[1.895,1.266,0.2322,-0.03661],[0.07736,0.07962,0.07208,0.001239],[0.1113,-0.08449,-0.01171,0.00864],[0.03943,-0.06127,-0.0154,0.005135],[0.01167,-0.01488,-0.009964,0.0001109]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -4.61
S298 (cal/mol*K) = 14.63
G298 (kcal/mol) = -8.97
! Library reaction: Unclassified CH2O3(220)(+M)=H(6)+CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.832e+00 7.948e-01 -2.744e-01 2.140e-02 / CHEB/ 1.895e+00 1.266e+00 2.322e-01 -3.661e-02 / CHEB/ 7.736e-02 7.962e-02 7.208e-02 1.239e-03 / CHEB/ 1.113e-01 -8.449e-02 -1.171e-02 8.640e-03 / CHEB/ 3.943e-02 -6.127e-02 -1.540e-02 5.135e-03 / CHEB/ 1.167e-02 -1.488e-02 -9.964e-03 1.109e-04 /
1037. CH2O3(220) ⇔ CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.1+9.2+8.5+7.9
log10(k(10 bar)/[mole,m,s]) +9.9+10.5+10.1+9.6
Chebyshev(coeffs=[[8.058,2.394,-0.4066,0.003115],[0.2656,1.109,0.143,-0.05162],[-0.7017,0.1926,0.09751,0.0007854],[-0.2839,0.04008,0.02842,0.007756],[-0.122,0.0005438,0.01031,0.004428],[-0.06115,0.0007823,-0.0001875,0.002085]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -114.76
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -110.53
! Library reaction: Unclassified CH2O3(220)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 8.058e+00 2.394e+00 -4.066e-01 3.115e-03 / CHEB/ 2.656e-01 1.109e+00 1.430e-01 -5.162e-02 / CHEB/ -7.017e-01 1.926e-01 9.751e-02 7.854e-04 / CHEB/ -2.839e-01 4.008e-02 2.842e-02 7.756e-03 / CHEB/ -1.220e-01 5.438e-04 1.031e-02 4.428e-03 / CHEB/ -6.115e-02 7.823e-04 -1.875e-04 2.085e-03 /
1038. H(6) + CH2O3(747) ⇔ H(6) + CH2O3(220) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -39.6-15.0-7.0-3.1
log10(k(10 bar)/[mole,m,s]) -39.6-15.0-7.0-3.1
Chebyshev(coeffs=[[-30.56,-0.001801,-0.001252,-0.0006942],[36.22,0.0001177,8.208e-05,4.568e-05],[-0.2955,0.0006359,0.0004419,0.0002448],[-0.07292,0.0006034,0.0004193,0.0002321],[-0.01187,0.0002647,0.0001839,0.0001018],[-0.004992,-4.411e-05,-3.056e-05,-1.683e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 114.76
S298 (cal/mol*K) = 14.23
G298 (kcal/mol) = 110.53
! Library reaction: Unclassified H(6)+CH2O3(747)(+M)=H(6)+CH2O3(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.056e+01 -1.801e-03 -1.252e-03 -6.942e-04 / CHEB/ 3.622e+01 1.177e-04 8.208e-05 4.568e-05 / CHEB/ -2.955e-01 6.359e-04 4.419e-04 2.448e-04 / CHEB/ -7.292e-02 6.034e-04 4.193e-04 2.321e-04 / CHEB/ -1.187e-02 2.647e-04 1.839e-04 1.018e-04 / CHEB/ -4.992e-03 -4.411e-05 -3.056e-05 -1.683e-05 /
1039. OH(8) + CHO2(121) ⇔ CH2O3(220) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.4-0.3-0.6-1.0
log10(k(10 bar)/[mole,m,s]) -0.4+0.7+0.4+0.0
Chebyshev(coeffs=[[4.174,1.953,-0.03135,-0.01646],[1.6,0.0373,0.02472,0.01264],[-0.743,0.003252,0.002372,0.001399],[-0.2425,-0.001915,-0.001214,-0.000566],[-0.1081,0.0007039,0.0004569,0.0002229],[-0.0474,0.0002094,0.0001303,6.136e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -10.11
S298 (cal/mol*K) = -26.13
G298 (kcal/mol) = -2.33
! Library reaction: Unclassified OH(8)+CHO2(121)(+M)=CH2O3(220)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.174e+00 1.953e+00 -3.135e-02 -1.646e-02 / CHEB/ 1.600e+00 3.730e-02 2.472e-02 1.264e-02 / CHEB/ -7.430e-01 3.252e-03 2.372e-03 1.399e-03 / CHEB/ -2.425e-01 -1.915e-03 -1.214e-03 -5.660e-04 / CHEB/ -1.081e-01 7.039e-04 4.569e-04 2.229e-04 / CHEB/ -4.740e-02 2.094e-04 1.303e-04 6.136e-05 /
1040. OH(8) + CHO2(121) ⇔ CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.0+0.6+0.1-0.6
log10(k(10 bar)/[mole,m,s]) +0.7+1.5+1.0+0.4
Chebyshev(coeffs=[[5.116,1.573,-0.2199,-0.06441],[1.144,0.3958,0.179,0.03015],[-0.9101,0.01801,0.02915,0.02399],[-0.3379,-0.008292,-0.003024,0.002068],[-0.1317,-0.007233,-0.003524,-0.0008985],[-0.06085,0.001146,-0.0007021,-0.0013]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -124.88
S298 (cal/mol*K) = -40.36
G298 (kcal/mol) = -112.85
! Library reaction: Unclassified OH(8)+CHO2(121)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.116e+00 1.573e+00 -2.199e-01 -6.441e-02 / CHEB/ 1.144e+00 3.958e-01 1.790e-01 3.015e-02 / CHEB/ -9.101e-01 1.801e-02 2.915e-02 2.399e-02 / CHEB/ -3.379e-01 -8.292e-03 -3.024e-03 2.068e-03 / CHEB/ -1.317e-01 -7.233e-03 -3.524e-03 -8.985e-04 / CHEB/ -6.085e-02 1.146e-03 -7.021e-04 -1.300e-03 /
1041. OH(8) + CHO2(121) ⇔ O(7) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.1-0.8-1.4-2.0
log10(k(10 bar)/[mole,m,s]) -1.1-0.8-1.4-2.0
Chebyshev(coeffs=[[4.272,-0.04065,-0.02739,-0.01442],[0.484,0.03625,0.02413,0.01244],[-0.8333,0.002179,0.001653,0.001024],[-0.3052,-0.002369,-0.001538,-0.0007524],[-0.1486,0.0005401,0.0003439,0.0001613],[-0.05102,0.0002203,0.0001366,6.323e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -9.56
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -7.66
! Library reaction: Unclassified OH(8)+CHO2(121)(+M)=O(7)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.272e+00 -4.065e-02 -2.739e-02 -1.442e-02 / CHEB/ 4.840e-01 3.625e-02 2.413e-02 1.244e-02 / CHEB/ -8.333e-01 2.179e-03 1.653e-03 1.024e-03 / CHEB/ -3.052e-01 -2.369e-03 -1.538e-03 -7.524e-04 / CHEB/ -1.486e-01 5.401e-04 3.439e-04 1.613e-04 / CHEB/ -5.102e-02 2.203e-04 1.366e-04 6.323e-05 /
1042. OH(8) + CHO2(121) ⇔ H(6) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.3+1.7+2.0+1.9
log10(k(10 bar)/[mole,m,s]) +0.2+1.7+1.9+1.9
Chebyshev(coeffs=[[6.111,-0.23,-0.1036,-0.01673],[2.29,0.2476,0.09735,0.002156],[-0.3579,0.006433,0.01954,0.01767],[-0.08324,-0.02382,-0.0122,-0.001564],[-0.05017,-0.007839,-0.005,-0.002549],[-0.01641,0.002052,-0.0002123,-0.001222]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -14.72
S298 (cal/mol*K) = -11.51
G298 (kcal/mol) = -11.29
! Library reaction: Unclassified OH(8)+CHO2(121)(+M)=H(6)+CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.111e+00 -2.300e-01 -1.036e-01 -1.673e-02 / CHEB/ 2.290e+00 2.476e-01 9.735e-02 2.156e-03 / CHEB/ -3.579e-01 6.433e-03 1.954e-02 1.767e-02 / CHEB/ -8.324e-02 -2.382e-02 -1.220e-02 -1.564e-03 / CHEB/ -5.017e-02 -7.839e-03 -5.000e-03 -2.549e-03 / CHEB/ -1.641e-02 2.052e-03 -2.123e-04 -1.222e-03 /
1043. OH(8) + CHO2(121) ⇔ OH(8) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +1.0+2.4+2.4+2.2
log10(k(10 bar)/[mole,m,s]) +0.7+2.3+2.4+2.2
Chebyshev(coeffs=[[6.469,-0.4077,-0.2102,-0.06154],[2.368,0.4021,0.1851,0.03435],[-0.5938,0.01169,0.02642,0.02402],[-0.2138,-0.01347,-0.006371,0.0005079],[-0.08344,-0.009105,-0.005065,-0.00194],[-0.03583,0.0009283,-0.000966,-0.001572]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08
! Library reaction: Unclassified OH(8)+CHO2(121)(+M)=OH(8)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 6.469e+00 -4.077e-01 -2.102e-01 -6.154e-02 / CHEB/ 2.368e+00 4.021e-01 1.851e-01 3.435e-02 / CHEB/ -5.938e-01 1.169e-02 2.642e-02 2.402e-02 / CHEB/ -2.138e-01 -1.347e-02 -6.371e-03 5.079e-04 / CHEB/ -8.344e-02 -9.105e-03 -5.065e-03 -1.940e-03 / CHEB/ -3.583e-02 9.283e-04 -9.660e-04 -1.572e-03 /
1044. O(7) + CH2O2(77) ⇔ OH(8) + CHO2(125) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.9+1.5+1.7+1.6
log10(k(10 bar)/[mole,m,s]) -1.3+1.4+1.7+1.6
Chebyshev(coeffs=[[4.644,-0.4915,-0.2341,-0.05635],[3.788,0.5018,0.2097,0.02643],[-0.607,0.01124,0.03388,0.02803],[-0.2319,-0.02259,-0.009802,0.001929],[-0.09281,-0.01265,-0.007254,-0.002797],[-0.03828,0.0004893,-0.00185,-0.002312]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -3.58
S298 (cal/mol*K) = 6.16
G298 (kcal/mol) = -5.41
! Library reaction: Unclassified O(7)+CH2O2(77)(+M)=OH(8)+CHO2(125)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.644e+00 -4.915e-01 -2.341e-01 -5.635e-02 / CHEB/ 3.788e+00 5.018e-01 2.097e-01 2.643e-02 / CHEB/ -6.070e-01 1.124e-02 3.388e-02 2.803e-02 / CHEB/ -2.319e-01 -2.259e-02 -9.802e-03 1.929e-03 / CHEB/ -9.281e-02 -1.265e-02 -7.254e-03 -2.797e-03 / CHEB/ -3.828e-02 4.893e-04 -1.850e-03 -2.312e-03 /
1045. O(7) + CH2O2(77) ⇔ H(6) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.7+0.8+1.4+1.5
log10(k(10 bar)/[mole,m,s]) -1.9+0.7+1.3+1.5
Chebyshev(coeffs=[[4.227,-0.3019,-0.1226,-0.01106],[3.835,0.3403,0.1195,-0.005976],[-0.3212,-0.003685,0.02211,0.02057],[-0.08654,-0.03459,-0.0168,-0.0006757],[-0.05788,-0.009271,-0.006292,-0.00336],[-0.02133,0.003486,-7.481e-05,-0.001674]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -5.17
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -3.63
! Library reaction: Unclassified O(7)+CH2O2(77)(+M)=H(6)+CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.227e+00 -3.019e-01 -1.226e-01 -1.106e-02 / CHEB/ 3.835e+00 3.403e-01 1.195e-01 -5.976e-03 / CHEB/ -3.212e-01 -3.685e-03 2.211e-02 2.057e-02 / CHEB/ -8.654e-02 -3.459e-02 -1.680e-02 -6.757e-04 / CHEB/ -5.788e-02 -9.271e-03 -6.292e-03 -3.360e-03 / CHEB/ -2.133e-02 3.486e-03 -7.481e-05 -1.674e-03 /
1046. CH2O3(220) ⇔ O(7) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +2.4+4.7+4.9+4.7
log10(k(10 bar)/[mole,m,s]) +3.4+5.7+5.9+5.7
Chebyshev(coeffs=[[2.217,1.94,-0.03974,-0.02045],[3.287,0.05413,0.03537,0.01763],[-0.6048,0.001212,0.001246,0.001033],[-0.226,-0.002245,-0.001433,-0.0006792],[-0.1129,0.0006142,0.0003746,0.0001596],[-0.04566,0.0001723,0.0001035,4.595e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 0.56
S298 (cal/mol*K) = 19.78
G298 (kcal/mol) = -5.34
! Library reaction: Unclassified CH2O3(220)(+M)=O(7)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 2.217e+00 1.940e+00 -3.974e-02 -2.045e-02 / CHEB/ 3.287e+00 5.413e-02 3.537e-02 1.763e-02 / CHEB/ -6.048e-01 1.212e-03 1.246e-03 1.033e-03 / CHEB/ -2.260e-01 -2.245e-03 -1.433e-03 -6.792e-04 / CHEB/ -1.129e-01 6.142e-04 3.746e-04 1.596e-04 / CHEB/ -4.566e-02 1.723e-04 1.035e-04 4.595e-05 /
1047. O(7) + CH2O2(77) ⇔ CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.7-0.3-0.6-1.2
log10(k(10 bar)/[mole,m,s]) -1.1+0.6+0.3-0.2
Chebyshev(coeffs=[[3.417,1.478,-0.2478,-0.05925],[2.41,0.497,0.2022,0.02086],[-0.9754,0.02504,0.03986,0.02803],[-0.37,-0.01355,-0.004003,0.004466],[-0.1438,-0.01058,-0.005132,-0.001115],[-0.06363,-8.497e-05,-0.001914,-0.001979]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -115.32
S298 (cal/mol*K) = -34.01
G298 (kcal/mol) = -105.19
! Library reaction: Unclassified O(7)+CH2O2(77)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.417e+00 1.478e+00 -2.478e-01 -5.925e-02 / CHEB/ 2.410e+00 4.970e-01 2.022e-01 2.086e-02 / CHEB/ -9.754e-01 2.504e-02 3.986e-02 2.803e-02 / CHEB/ -3.700e-01 -1.355e-02 -4.003e-03 4.466e-03 / CHEB/ -1.438e-01 -1.058e-02 -5.132e-03 -1.115e-03 / CHEB/ -6.363e-02 -8.497e-05 -1.914e-03 -1.979e-03 /
1048. HCO(16) + CH2O2(59) ⇔ CO(14) + CH3O2(53) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+7.5+6.9+6.5
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -90.10
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -88.57
! Library reaction: Unclassified HCO(16)+CH2O2(59)=CO(14)+CH3O2(53) 2.480000e+23 -3.290 0.000
1055. O2(2) + CH3OH(25) ⇔ HO2(12) + CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.0+0.5+2.4
Arrhenius(A=(358000,'cm^3/(mol*s)'), n=2.27, Ea=(42.76,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 46.92
S298 (cal/mol*K) = 6.57
G298 (kcal/mol) = 44.96
! Library reaction: Unclassified O2(2)+CH3OH(25)=HO2(12)+CH2OH(32) 3.580000e+05 2.270 42.760
1056. HO2(12) + CH3OH(25) ⇔ H2O2(13) + CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+2.3+3.9+4.9
Arrhenius(A=(2.28e-05,'cm^3/(mol*s)'), n=5.06, Ea=(10.213,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 8.56
S298 (cal/mol*K) = 2.14
G298 (kcal/mol) = 7.92
! Library reaction: Unclassified HO2(12)+CH3OH(25)=H2O2(13)+CH2OH(32) 2.280000e-05 5.060 10.213
1057. HO2(12) + CH3OH(25) ⇔ H2O2(13) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+1.3+3.2+4.4
Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.12, Ea=(16.233,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 17.64
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 17.71
! Library reaction: Unclassified HO2(12)+CH3OH(25)=H2O2(13)+CH3O(26) 3.340000e-02 4.120 16.233
1058. CH(5) + CH3OH(25) ⇔ CH2O(19) + CH3(18) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.2+6.8+6.6
Arrhenius(A=(9.04e+18,'cm^3/(mol*s)'), n=-1.93, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -85.39
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -84.61
! Library reaction: Unclassified CH(5)+CH3OH(25)=CH2O(19)+CH3(18) 9.040000e+18 -1.930 0.000
1059. CH2(T)(17) + CH3OH(25) ⇔ CH3(18) + CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.52
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -14.69
! Library reaction: Unclassified CH2(T)(17)+CH3OH(25)=CH3(18)+CH2OH(32) 3.200000e+01 3.200 7.175
1060. CH2(T)(17) + CH3OH(25) ⇔ CH3(18) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.9+4.0+4.6
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6.94,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = -4.90
! Library reaction: Unclassified CH2(T)(17)+CH3OH(25)=CH3(18)+CH3O(26) 1.450000e+01 3.100 6.940
1061. CH2(S)(24) + CH3OH(25) ⇔ CH3(18) + CH3O(26) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+6.9+6.9
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.42
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -14.31
! Library reaction: Unclassified CH2(S)(24)+CH3OH(25)=CH3(18)+CH3O(26) 7.000000e+12 0.000 -0.550
1062. CH2(S)(24) + CH3OH(25) ⇔ CH3(18) + CH2OH(32) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.4+7.4+7.4
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -23.50
S298 (cal/mol*K) = 2.01
G298 (kcal/mol) = -24.10
! Library reaction: Unclassified CH2(S)(24)+CH3OH(25)=CH3(18)+CH2OH(32) 2.000000e+13 0.000 -0.550
1065. CH3OH(25) + C2H(21) ⇔ CH2OH(32) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.25
S298 (cal/mol*K) = -2.12
G298 (kcal/mol) = -36.62
! Library reaction: Unclassified CH3OH(25)+C2H(21)=CH2OH(32)+C2H2(22) 6.000000e+12 0.000 0.000
1066. CH3OH(25) + C2H(21) ⇔ CH3O(26) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -26.83
! Library reaction: Unclassified CH3OH(25)+C2H(21)=CH3O(26)+C2H2(22) 1.200000e+12 0.000 0.000
1067. CH3OH(25) + C2H3(28) ⇔ CH2OH(32) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.36
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -13.59
! Library reaction: Unclassified CH3OH(25)+C2H3(28)=CH2OH(32)+C2H4(29) 3.200000e+01 3.200 7.175
1068. CH3OH(25) + C2H3(28) ⇔ CH3O(26) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+2.9+4.0+4.6
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6.94,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -3.80
! Library reaction: Unclassified CH3OH(25)+C2H3(28)=CH3O(26)+C2H4(29) 1.450000e+01 3.100 6.940
1069. CH3OH(25) + C2H5(31) ⇔ CH2OH(32) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+3.5+4.6+5.3
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -3.94
! Library reaction: Unclassified CH3OH(25)+C2H5(31)=CH2OH(32)+C2H6(30) 3.200000e+01 3.200 7.175
1070. CH2O(19) + CH3O(26) ⇔ HCO(16) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.4+4.6+4.7
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)'), n=0, Ea=(2.98,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.86
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -17.71
! Library reaction: Unclassified CH2O(19)+CH3O(26)=HCO(16)+CH3OH(25) 1.020000e+11 0.000 2.980
1071. CH3OH(25) + C2H5(31) ⇔ CH3O(26) + C2H6(30) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.5+3.7+4.4
Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(8.94,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = 5.84
! Library reaction: Unclassified CH3OH(25)+C2H5(31)=CH3O(26)+C2H6(30) 1.440000e+01 3.100 8.940
1075. HO2(12) + CH3O(26) ⇔ O2(2) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+5.1+5.1+5.1
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -56.00
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -54.74
! Library reaction: Unclassified HO2(12)+CH3O(26)=O2(2)+CH3OH(25) 1.400000e+11 0.000 0.000
1076. CH2OH(32) + CH3O(26) ⇔ CH2O(19) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
MultiArrhenius(arrhenius=[Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -75.09
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -73.73
! Library reaction: Unclassified CH2OH(32)+CH3O(26)=CH2O(19)+CH3OH(25) 2.410000e+13 0.000 0.000 DUPLICATE ! Library reaction: Unclassified CH2OH(32)+CH3O(26)=CH2O(19)+CH3OH(25) 2.410000e+13 0.000 0.000 DUPLICATE
1077. CH2OH(32) + CH2OH(32) ⇔ CH2O(19) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -66.00
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -63.94
! Library reaction: Unclassified CH2OH(32)+CH2OH(32)=CH2O(19)+CH3OH(25) 4.820000e+12 0.000 0.000
1078. CH3O(26) + CH3O(26) ⇔ CH2O(19) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.4+7.7+8.0
Arrhenius(A=(4.59912e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.17
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = -83.52
! Library reaction: Unclassified CH3O(26)+CH3O(26)=CH2O(19)+CH3OH(25) 4.599120e+07 1.910 0.000
1080. CH3O(26) + C2H5(31) ⇔ CH3OH(25) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.4+7.7+8.0
Arrhenius(A=(4.59912e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.12
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -67.89
! Library reaction: Unclassified CH3O(26)+C2H5(31)=CH3OH(25)+C2H4(29) 4.599120e+07 1.910 0.000
1081. CH2OH(32) + C2H5(31) ⇔ CH3OH(25) + C2H4(29) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.04
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -58.10
! Library reaction: Unclassified CH2OH(32)+C2H5(31)=CH3OH(25)+C2H4(29) 8.670000e+12 0.000 0.000
1082. HCO(16) + CH3O(26) ⇔ CO(14) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -89.48
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -88.02
! Library reaction: Unclassified HCO(16)+CH3O(26)=CO(14)+CH3OH(25) 9.030000e+13 0.000 0.000
1083. HCO(16) + CH2OH(32) ⇔ CO(14) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -78.24
! Library reaction: Unclassified HCO(16)+CH2OH(32)=CO(14)+CH3OH(25) 1.000000e+13 0.000 0.000
1084. CH3O(26) + C2H3(28) ⇔ CH3OH(25) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.1+7.5+7.7
Arrhenius(A=(2.49528e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.40
S298 (cal/mol*K) = -6.30
G298 (kcal/mol) = -67.52
! Library reaction: Unclassified CH3O(26)+C2H3(28)=CH3OH(25)+C2H2(22) 2.495280e+07 1.910 0.000
1085. CH2OH(32) + C2H3(28) ⇔ CH3OH(25) + C2H2(22) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.32
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -57.74
! Library reaction: Unclassified CH2OH(32)+C2H3(28)=CH3OH(25)+C2H2(22) 5.780000e+12 0.000 0.000
1086. CHO2(125) + CH3O(26) ⇔ CO2(15) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.9+7.3+7.5
Arrhenius(A=(1.53304e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -103.77
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -101.52
! Library reaction: Unclassified CHO2(125)+CH3O(26)=CO2(15)+CH3OH(25) 1.533040e+07 1.910 0.000
1087. CHO2(125) + CH2OH(32) ⇔ CO2(15) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -94.69
S298 (cal/mol*K) = -9.91
G298 (kcal/mol) = -91.74
! Library reaction: Unclassified CHO2(125)+CH2OH(32)=CO2(15)+CH3OH(25) 4.820000e+12 -0.000 0.000
1088. CHO2(121) + CH3O(26) ⇔ CO2(15) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -114.60
! Library reaction: Unclassified CHO2(121)+CH3O(26)=CO2(15)+CH3OH(25) 1.087740e+10 0.590 0.000
1089. CHO2(121) + CH2OH(32) ⇔ CO2(15) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -107.82
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = -104.81
! Library reaction: Unclassified CHO2(121)+CH2OH(32)=CO2(15)+CH3OH(25) 9.661000e+09 0.617 0.000
1090. CH3O(26) + C2H3O(346) ⇔ CH3OH(25) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.9+7.3+7.5
Arrhenius(A=(1.53304e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -92.51
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -91.76
! Library reaction: Unclassified CH3O(26)+C2H3O(346)=CH3OH(25)+CH2CO(27) 1.533040e+07 1.910 0.000
1091. CH2OH(32) + C2H3O(346) ⇔ CH3OH(25) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -83.43
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -81.98
! Library reaction: Unclassified CH2OH(32)+C2H3O(346)=CH3OH(25)+CH2CO(27) 4.820000e+12 -0.000 0.000
1092. CH3O(26) + CH3CO(33) ⇔ CH3OH(25) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.4+6.2+6.0
Arrhenius(A=(3.73539e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(1.378,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -62.21
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -61.52
! Library reaction: Unclassified CH3O(26)+CH3CO(33)=CH3OH(25)+CH2CO(27) 3.735390e+17 -1.636 1.378
1093. CH2OH(32) + CH3CO(33) ⇔ CH3OH(25) + CH2CO(27) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0.173,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.13
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -51.74
! Library reaction: Unclassified CH2OH(32)+CH3CO(33)=CH3OH(25)+CH2CO(27) 9.999990e+11 0.000 0.173
1094. CH3O(26) + C3H5(167) ⇔ CH3OH(25) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -72.83
S298 (cal/mol*K) = -4.37
G298 (kcal/mol) = -71.53
! Library reaction: Unclassified CH3O(26)+C3H5(167)=CH3OH(25)+C#CC(199) 1.087740e+10 0.590 0.000
1095. CH2OH(32) + C3H5(167) ⇔ CH3OH(25) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.0+6.1+6.1
Arrhenius(A=(2.6224e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -63.74
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -61.74
! Library reaction: Unclassified CH2OH(32)+C3H5(167)=CH3OH(25)+C#CC(199) 2.622400e+10 0.521 0.000
1096. CH3O(26) + C3H5(201) ⇔ CH3OH(25) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.3+6.1+5.9
Arrhenius(A=(2.49026e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(0.744,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.27
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -67.81
! Library reaction: Unclassified CH3O(26)+C3H5(201)=CH3OH(25)+C#CC(199) 2.490260e+17 -1.636 0.744
1097. CH2OH(32) + C3H5(201) ⇔ CH3OH(25) + C#CC(199) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.8+5.8+5.8
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -60.19
S298 (cal/mol*K) = -7.26
G298 (kcal/mol) = -58.03
! Library reaction: Unclassified CH2OH(32)+C3H5(201)=CH3OH(25)+C#CC(199) 6.666660e+11 0.000 0.000
1098. CH3O(26) + C3H5(201) ⇔ CH3OH(25) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.5+6.3+6.1
Arrhenius(A=(3.73539e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(0.804,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.49
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -67.13
! Library reaction: Unclassified CH3O(26)+C3H5(201)=CH3OH(25)+C3H4(718) 3.735390e+17 -1.636 0.804
1099. CH2OH(32) + C3H5(201) ⇔ CH3OH(25) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -59.40
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -57.34
! Library reaction: Unclassified CH2OH(32)+C3H5(201)=CH3OH(25)+C3H4(718) 9.999990e+11 0.000 0.000
1100. CH3O(26) + C3H5(202) ⇔ CH3OH(25) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+6.0
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -48.57
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -48.37
! Library reaction: Unclassified CH3O(26)+C3H5(202)=CH3OH(25)+C3H4(718) 1.087740e+10 0.590 0.000
1101. CH2OH(32) + C3H5(202) ⇔ CH3OH(25) + C3H4(718) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+5.8+5.9+6.0
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -39.49
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = -38.58
! Library reaction: Unclassified CH2OH(32)+C3H5(202)=CH3OH(25)+C3H4(718) 9.661000e+09 0.617 0.000
1102. CH3O(26) + C3H4(718) ⇔ CH3OH(25) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+1.5+3.5+4.6
Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.36, Ea=(15.846,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.93
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = -14.77
! Library reaction: Unclassified CH3O(26)+C3H4(718)=CH3OH(25)+C3H3(635) 8.400000e-03 4.360 15.846
1103. CH2OH(32) + C3H4(718) ⇔ CH3OH(25) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+3.1+4.2+4.8
Arrhenius(A=(35765.5,'cm^3/(mol*s)'), n=2.18, Ea=(9.033,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.85
S298 (cal/mol*K) = 0.45
G298 (kcal/mol) = -4.98
! Library reaction: Unclassified CH2OH(32)+C3H4(718)=CH3OH(25)+C3H3(635) 3.576552e+04 2.180 9.033
1104. CH3O(26) + C#CC(199) ⇔ CH3OH(25) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.6+5.4+5.9
Arrhenius(A=(2.08284e+06,'cm^3/(mol*s)'), n=1.891, Ea=(6.482,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -13.14
S298 (cal/mol*K) = 3.16
G298 (kcal/mol) = -14.09
! Library reaction: Unclassified CH3O(26)+C#CC(199)=CH3OH(25)+C3H3(635) 2.082840e+06 1.891 6.482
1105. CH2OH(32) + C#CC(199) ⇔ CH3OH(25) + C3H3(635) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+2.9+4.0+4.6
Arrhenius(A=(26824.1,'cm^3/(mol*s)'), n=2.18, Ea=(9.385,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -4.30
! Library reaction: Unclassified CH2OH(32)+C#CC(199)=CH3OH(25)+C3H3(635) 2.682414e+04 2.180 9.385
1107. S(758) ⇔ CO2(15) + CH2O2(77) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -1.4+5.3+7.4+8.4
log10(k(10 bar)/[mole,m,s]) -1.4+5.4+7.7+8.8
Chebyshev(coeffs=[[-0.6172,0.3005,-0.07161,0.0009869],[9.543,0.5166,-0.1128,-0.003369],[-0.1147,0.3254,-0.04978,-0.01134],[-0.08913,0.1422,-0.0009896,-0.0118],[-0.0312,0.03335,0.0152,-0.005666],[-0.002007,-0.004889,0.01041,0.000175]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -16.07
S298 (cal/mol*K) = 26.23
G298 (kcal/mol) = -23.88
! Library reaction: Unclassified S(758)(+M)=CO2(15)+CH2O2(77)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.172e-01 3.005e-01 -7.161e-02 9.869e-04 / CHEB/ 9.543e+00 5.166e-01 -1.128e-01 -3.369e-03 / CHEB/ -1.147e-01 3.254e-01 -4.978e-02 -1.134e-02 / CHEB/ -8.913e-02 1.422e-01 -9.896e-04 -1.180e-02 / CHEB/ -3.120e-02 3.335e-02 1.520e-02 -5.666e-03 / CHEB/ -2.007e-03 -4.889e-03 1.041e-02 1.750e-04 /
1108. S(758) ⇔ CO(14) + CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -14.4-1.8+2.4+4.6
log10(k(10 bar)/[mole,m,s]) -14.1-1.2+3.2+5.5
Chebyshev(coeffs=[[-12.98,1.043,-0.2619,0.007155],[18.67,0.634,0.05195,-0.07051],[0.06366,0.1244,0.06575,-0.003163],[0.05963,-0.01978,0.01731,0.01323],[0.05262,-0.02946,-0.005316,0.006677],[0.02799,-0.009214,-0.006245,-0.000125]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -4.08
S298 (cal/mol*K) = 26.82
G298 (kcal/mol) = -12.07
! Library reaction: Unclassified S(758)(+M)=CO(14)+CH2O3(747)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.298e+01 1.043e+00 -2.619e-01 7.155e-03 / CHEB/ 1.867e+01 6.340e-01 5.195e-02 -7.051e-02 / CHEB/ 6.366e-02 1.244e-01 6.575e-02 -3.163e-03 / CHEB/ 5.963e-02 -1.978e-02 1.731e-02 1.323e-02 / CHEB/ 5.262e-02 -2.946e-02 -5.316e-03 6.677e-03 / CHEB/ 2.799e-02 -9.214e-03 -6.245e-03 -1.250e-04 /
1109. CO(14) + CH2O3(747) ⇔ CHO2(125) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -37.4-15.2-7.5-3.6
log10(k(10 bar)/[mole,m,s]) -37.6-15.2-7.6-3.6
Chebyshev(coeffs=[[-28.36,-0.3119,-0.1695,-0.05553],[32.68,0.259,0.1239,0.02436],[0.3068,0.01401,0.01617,0.01276],[0.09945,-0.02345,-0.01098,-0.001431],[0.03174,-0.01368,-0.008623,-0.003829],[0.01169,-0.001323,-0.001627,-0.001475]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 98.99
S298 (cal/mol*K) = 9.36
G298 (kcal/mol) = 96.20
! Library reaction: Unclassified CO(14)+CH2O3(747)(+M)=CHO2(125)+CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.836e+01 -3.119e-01 -1.695e-01 -5.553e-02 / CHEB/ 3.268e+01 2.590e-01 1.239e-01 2.436e-02 / CHEB/ 3.068e-01 1.401e-02 1.617e-02 1.276e-02 / CHEB/ 9.945e-02 -2.345e-02 -1.098e-02 -1.431e-03 / CHEB/ 3.174e-02 -1.368e-02 -8.623e-03 -3.829e-03 / CHEB/ 1.169e-02 -1.323e-03 -1.627e-03 -1.475e-03 /
1110. CO(14) + CH2O3(747) ⇔ HCO(16) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -36.0-14.7-7.4-3.6
log10(k(10 bar)/[mole,m,s]) -36.2-14.8-7.4-3.6
Chebyshev(coeffs=[[-27.07,-0.3505,-0.1838,-0.05471],[31.29,0.2916,0.1321,0.01943],[0.3232,0.01779,0.01977,0.01461],[0.1048,-0.02609,-0.01128,-0.0003652],[0.03329,-0.01527,-0.009429,-0.00392],[0.01306,-0.001515,-0.001946,-0.001776]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 94.47
S298 (cal/mol*K) = 7.83
G298 (kcal/mol) = 92.14
! Library reaction: Unclassified CO(14)+CH2O3(747)(+M)=HCO(16)+CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.707e+01 -3.505e-01 -1.838e-01 -5.471e-02 / CHEB/ 3.129e+01 2.916e-01 1.321e-01 1.943e-02 / CHEB/ 3.232e-01 1.779e-02 1.977e-02 1.461e-02 / CHEB/ 1.048e-01 -2.609e-02 -1.128e-02 -3.652e-04 / CHEB/ 3.329e-02 -1.527e-02 -9.429e-03 -3.920e-03 / CHEB/ 1.306e-02 -1.515e-03 -1.946e-03 -1.776e-03 /
1111. CO(14) + CH2O3(747) ⇔ OH(8) + C2HO3(230) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -43.3-17.5-8.7-4.3
log10(k(10 bar)/[mole,m,s]) -43.4-17.5-8.7-4.3
Chebyshev(coeffs=[[-33.81,-0.1866,-0.1126,-0.04764],[37.94,0.1618,0.09108,0.03212],[0.1817,-0.001586,0.002989,0.004963],[0.04527,-0.01615,-0.009606,-0.003833],[0.01342,-0.00737,-0.005092,-0.002767],[0.004585,-0.0001584,-0.0003622,-0.0004255]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 116.20
S298 (cal/mol*K) = 10.39
G298 (kcal/mol) = 113.10
! Library reaction: Unclassified CO(14)+CH2O3(747)(+M)=OH(8)+C2HO3(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.381e+01 -1.866e-01 -1.126e-01 -4.764e-02 / CHEB/ 3.794e+01 1.618e-01 9.108e-02 3.212e-02 / CHEB/ 1.817e-01 -1.586e-03 2.989e-03 4.963e-03 / CHEB/ 4.527e-02 -1.615e-02 -9.606e-03 -3.833e-03 / CHEB/ 1.342e-02 -7.370e-03 -5.092e-03 -2.767e-03 / CHEB/ 4.585e-03 -1.584e-04 -3.622e-04 -4.255e-04 /
1112. S(758) ⇔ CHO2(125) + CHO2(121) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.2-6.4+0.0+3.3
log10(k(10 bar)/[mole,m,s]) -25.4-5.5+1.0+4.3
Chebyshev(coeffs=[[-23.98,1.665,-0.1821,-0.05962],[29.42,0.2381,0.11,0.0175],[-0.2457,0.009312,0.01238,0.01023],[-0.01731,-0.02471,-0.01152,-0.001501],[0.03212,-0.01537,-0.00915,-0.00358],[0.01692,-0.002746,-0.002289,-0.001548]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 94.91
S298 (cal/mol*K) = 36.18
G298 (kcal/mol) = 84.12
! Library reaction: Unclassified S(758)(+M)=CHO2(125)+CHO2(121)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.398e+01 1.665e+00 -1.821e-01 -5.962e-02 / CHEB/ 2.942e+01 2.381e-01 1.100e-01 1.750e-02 / CHEB/ -2.457e-01 9.312e-03 1.238e-02 1.023e-02 / CHEB/ -1.731e-02 -2.471e-02 -1.152e-02 -1.501e-03 / CHEB/ 3.212e-02 -1.537e-02 -9.150e-03 -3.580e-03 / CHEB/ 1.692e-02 -2.746e-03 -2.289e-03 -1.548e-03 /
1113. S(758) ⇔ HCO(16) + CHO3(309) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -24.5-5.8+0.4+3.5
log10(k(10 bar)/[mole,m,s]) -23.7-4.9+1.3+4.4
Chebyshev(coeffs=[[-22.43,1.62,-0.199,-0.05899],[27.91,0.2671,0.1157,0.01147],[-0.2614,0.01408,0.01603,0.01161],[-0.01642,-0.02674,-0.01135,-0.0002131],[0.03277,-0.0171,-0.009792,-0.003386],[0.01764,-0.003139,-0.002641,-0.001766]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 90.39
S298 (cal/mol*K) = 34.65
G298 (kcal/mol) = 80.07
! Library reaction: Unclassified S(758)(+M)=HCO(16)+CHO3(309)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.243e+01 1.620e+00 -1.990e-01 -5.899e-02 / CHEB/ 2.791e+01 2.671e-01 1.157e-01 1.147e-02 / CHEB/ -2.614e-01 1.408e-02 1.603e-02 1.161e-02 / CHEB/ -1.642e-02 -2.674e-02 -1.135e-02 -2.131e-04 / CHEB/ 3.277e-02 -1.710e-02 -9.792e-03 -3.386e-03 / CHEB/ 1.764e-02 -3.139e-03 -2.641e-03 -1.766e-03 /
1114. S(758) ⇔ OH(8) + C2HO3(230) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -33.1-9.6-1.8+2.1
log10(k(10 bar)/[mole,m,s]) -32.3-8.6-0.8+3.1
Chebyshev(coeffs=[[-30.34,1.804,-0.1183,-0.05004],[34.96,0.1537,0.08547,0.02903],[-0.2405,-0.004476,0.0009638,0.003824],[-0.02383,-0.01811,-0.01076,-0.004295],[0.02692,-0.008998,-0.006037,-0.003123],[0.01232,-0.001128,-0.0009581,-0.0006845]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 112.11
S298 (cal/mol*K) = 37.21
G298 (kcal/mol) = 101.03
! Library reaction: Unclassified S(758)(+M)=OH(8)+C2HO3(230)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -3.034e+01 1.804e+00 -1.183e-01 -5.004e-02 / CHEB/ 3.496e+01 1.537e-01 8.547e-02 2.903e-02 / CHEB/ -2.405e-01 -4.476e-03 9.638e-04 3.824e-03 / CHEB/ -2.383e-02 -1.811e-02 -1.076e-02 -4.295e-03 / CHEB/ 2.692e-02 -8.998e-03 -6.037e-03 -3.123e-03 / CHEB/ 1.232e-02 -1.128e-03 -9.581e-04 -6.845e-04 /
1115. OH(8) + CHO2(121) ⇔ S(1428) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -2.3-1.4-1.5-1.6
log10(k(10 bar)/[mole,m,s]) -1.3-0.4-0.5-0.6
Chebyshev(coeffs=[[3.413,1.953,-0.03196,-0.01678],[1.488,0.03695,0.02446,0.0125],[-0.5007,0.003219,0.002346,0.001381],[-0.1089,-0.001872,-0.001185,-0.0005505],[-0.04421,0.0007371,0.0004795,0.0002349],[-0.01681,0.0002165,0.0001355,6.44e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -24.97
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = -13.96
! Library reaction: Unclassified OH(8)+CHO2(121)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.413e+00 1.953e+00 -3.196e-02 -1.678e-02 / CHEB/ 1.488e+00 3.695e-02 2.446e-02 1.250e-02 / CHEB/ -5.007e-01 3.219e-03 2.346e-03 1.381e-03 / CHEB/ -1.089e-01 -1.872e-03 -1.185e-03 -5.505e-04 / CHEB/ -4.421e-02 7.371e-04 4.795e-04 2.349e-04 / CHEB/ -1.681e-02 2.165e-04 1.355e-04 6.440e-05 /
1116. OH(8) + CHO2(125) ⇔ S(1428) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -0.1+1.0+1.3+1.4
log10(k(10 bar)/[mole,m,s]) -0.3+1.5+2.0+2.3
Chebyshev(coeffs=[[5.348,0.4915,-0.3763,0.002845],[2.23,1.194,0.1803,-0.0471],[-0.1992,0.2059,0.1087,0.004628],[0.0165,0.02827,0.02761,0.01014],[0.02605,-0.01294,0.006044,0.005468],[0.005873,-0.008583,-0.003813,0.002138]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -11.84
S298 (cal/mol*K) = -36.77
G298 (kcal/mol) = -0.88
! Library reaction: Unclassified OH(8)+CHO2(125)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.348e+00 4.915e-01 -3.763e-01 2.845e-03 / CHEB/ 2.230e+00 1.194e+00 1.803e-01 -4.710e-02 / CHEB/ -1.992e-01 2.059e-01 1.087e-01 4.628e-03 / CHEB/ 1.650e-02 2.827e-02 2.761e-02 1.014e-02 / CHEB/ 2.605e-02 -1.294e-02 6.044e-03 5.468e-03 / CHEB/ 5.873e-03 -8.583e-03 -3.813e-03 2.138e-03 /
1117. H(6) + CHO3(309) ⇔ S(1428) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +0.1+1.1+1.5+2.0
log10(k(10 bar)/[mole,m,s]) +0.0+1.7+2.4+3.0
Chebyshev(coeffs=[[5.69,0.6713,-0.3015,0.02364],[2.433,1.296,0.2329,-0.03527],[-0.07496,0.1594,0.09099,-0.001856],[0.1688,-0.04626,-0.002889,0.004266],[0.1124,-0.06273,-0.01407,0.004206],[0.05714,-0.02953,-0.01204,0.00228]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -25.45
G298 (kcal/mol) = -2.67
! Library reaction: Unclassified H(6)+CHO3(309)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 5.690e+00 6.713e-01 -3.015e-01 2.364e-02 / CHEB/ 2.433e+00 1.296e+00 2.329e-01 -3.527e-02 / CHEB/ -7.496e-02 1.594e-01 9.099e-02 -1.856e-03 / CHEB/ 1.688e-01 -4.626e-02 -2.889e-03 4.266e-03 / CHEB/ 1.124e-01 -6.273e-02 -1.407e-02 4.206e-03 / CHEB/ 5.714e-02 -2.953e-02 -1.204e-02 2.280e-03 /
1118. O(7) + CH2O2(77) ⇔ S(1428) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -4.0-2.3-2.1-2.2
log10(k(10 bar)/[mole,m,s]) -3.0-1.3-1.1-1.2
Chebyshev(coeffs=[[1.745,1.939,-0.04077,-0.02097],[2.725,0.05401,0.03525,0.01752],[-0.5521,0.001461,0.001411,0.001117],[-0.1299,-0.002069,-0.001312,-0.0006123],[-0.04904,0.0006733,0.0004156,0.0001821],[-0.01835,0.000179,0.0001083,4.889e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -15.42
S298 (cal/mol*K) = -30.60
G298 (kcal/mol) = -6.30
! Library reaction: Unclassified O(7)+CH2O2(77)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.745e+00 1.939e+00 -4.077e-02 -2.097e-02 / CHEB/ 2.725e+00 5.401e-02 3.525e-02 1.752e-02 / CHEB/ -5.521e-01 1.461e-03 1.411e-03 1.117e-03 / CHEB/ -1.299e-01 -2.069e-03 -1.312e-03 -6.123e-04 / CHEB/ -4.904e-02 6.733e-04 4.156e-04 1.821e-04 / CHEB/ -1.835e-02 1.790e-04 1.083e-04 4.889e-05 /
1119. S(1428) ⇔ CH2O3(747) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.8+7.6+8.0+7.9
log10(k(10 bar)/[mole,m,s]) +5.5+8.8+9.4+9.5
Chebyshev(coeffs=[[4.129,2.264,-0.4385,0.008028],[4.405,1.028,0.1028,-0.05467],[-0.683,0.1782,0.08637,-0.001863],[-0.212,0.04431,0.02709,0.006418],[-0.07643,0.005002,0.01231,0.003871],[-0.04559,0.004618,0.001545,0.002165]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -99.91
S298 (cal/mol*K) = -3.41
G298 (kcal/mol) = -98.89
! Library reaction: Unclassified S(1428)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 4.129e+00 2.264e+00 -4.385e-01 8.028e-03 / CHEB/ 4.405e+00 1.028e+00 1.028e-01 -5.467e-02 / CHEB/ -6.830e-01 1.782e-01 8.637e-02 -1.863e-03 / CHEB/ -2.120e-01 4.431e-02 2.709e-02 6.418e-03 / CHEB/ -7.643e-02 5.002e-03 1.231e-02 3.871e-03 / CHEB/ -4.559e-02 4.618e-03 1.545e-03 2.165e-03 /
1120. CH2O3(220) ⇔ S(1428) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +9.8+9.0+8.1+7.4
log10(k(10 bar)/[mole,m,s]) +10.8+10.1+9.4+8.8
Chebyshev(coeffs=[[9.252,2.179,0.06192,-0.001111],[-1.159,0.2939,0.1046,-0.0001539],[-0.5923,0.1834,0.06399,-0.0001479],[-0.2314,0.1026,0.0299,-0.00331],[-0.08673,0.05788,0.01113,-0.005455],[-0.04469,0.03304,0.003221,-0.005221]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -14.86
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -11.63
! Library reaction: Unclassified CH2O3(220)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 9.252e+00 2.179e+00 6.192e-02 -1.111e-03 / CHEB/ -1.159e+00 2.939e-01 1.046e-01 -1.539e-04 / CHEB/ -5.923e-01 1.834e-01 6.399e-02 -1.479e-04 / CHEB/ -2.314e-01 1.026e-01 2.990e-02 -3.310e-03 / CHEB/ -8.673e-02 5.788e-02 1.113e-02 -5.455e-03 / CHEB/ -4.469e-02 3.304e-02 3.221e-03 -5.221e-03 /
1121. OH(8) + CHO2(121) ⇔ OH(8) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -27.3-12.0-7.2-5.0
log10(k(10 bar)/[mole,m,s]) -27.3-12.0-7.2-5.0
Chebyshev(coeffs=[[-19.62,-0.00112,-0.000779,-0.0004321],[22.59,8.448e-05,5.874e-05,3.255e-05],[-0.4555,0.0006269,0.0004359,0.0002416],[-0.1193,4.623e-06,3.233e-06,1.81e-06],[-0.05615,-7.735e-05,-5.37e-05,-2.969e-05],[-0.02024,3.181e-05,2.212e-05,1.226e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 73.98
S298 (cal/mol*K) = -4.37
G298 (kcal/mol) = 75.28
! Library reaction: Unclassified OH(8)+CHO2(121)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -1.962e+01 -1.120e-03 -7.790e-04 -4.321e-04 / CHEB/ 2.259e+01 8.448e-05 5.874e-05 3.255e-05 / CHEB/ -4.555e-01 6.269e-04 4.359e-04 2.416e-04 / CHEB/ -1.193e-01 4.623e-06 3.233e-06 1.810e-06 / CHEB/ -5.615e-02 -7.735e-05 -5.370e-05 -2.969e-05 / CHEB/ -2.024e-02 3.181e-05 2.212e-05 1.226e-05 /
1122. OH(8) + CHO2(125) ⇔ OH(8) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.5-13.0-6.5-3.2
log10(k(10 bar)/[mole,m,s]) -32.5-13.0-6.5-3.2
Chebyshev(coeffs=[[-23.97,-0.007734,-0.005363,-0.002959],[28.75,0.006077,0.004204,0.002311],[-0.06449,0.0004793,0.0003401,0.0001947],[0.002308,0.0003793,0.0002614,0.0001427],[0.0368,-0.0004602,-0.0003174,-0.0001735],[-0.005798,0.0002693,0.0001853,0.000101]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 87.11
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = 88.36
! Library reaction: Unclassified OH(8)+CHO2(125)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.397e+01 -7.734e-03 -5.363e-03 -2.959e-03 / CHEB/ 2.875e+01 6.077e-03 4.204e-03 2.311e-03 / CHEB/ -6.449e-02 4.793e-04 3.401e-04 1.947e-04 / CHEB/ 2.308e-03 3.793e-04 2.614e-04 1.427e-04 / CHEB/ 3.680e-02 -4.602e-04 -3.174e-04 -1.735e-04 / CHEB/ -5.798e-03 2.693e-04 1.853e-04 1.010e-04 /
1123. H(6) + CHO3(309) ⇔ OH(8) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.4-10.0-3.6-0.4
log10(k(10 bar)/[mole,m,s]) -29.4-10.0-3.6-0.4
Chebyshev(coeffs=[[-20.92,-0.001701,-0.00118,-0.000652],[28.55,0.0006739,0.000465,0.0002544],[-0.1333,0.0007282,0.0005072,0.0002819],[0.00502,-1.858e-07,-3.07e-07,-3.318e-07],[0.002115,-0.0001543,-0.0001067,-5.863e-05],[0.0038,6.008e-05,4.138e-05,2.257e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 88.70
S298 (cal/mol*K) = 7.14
G298 (kcal/mol) = 86.57
! Library reaction: Unclassified H(6)+CHO3(309)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.092e+01 -1.701e-03 -1.180e-03 -6.520e-04 / CHEB/ 2.855e+01 6.739e-04 4.650e-04 2.544e-04 / CHEB/ -1.333e-01 7.282e-04 5.072e-04 2.819e-04 / CHEB/ 5.020e-03 -1.858e-07 -3.070e-07 -3.318e-07 / CHEB/ 2.115e-03 -1.543e-04 -1.067e-04 -5.863e-05 / CHEB/ 3.800e-03 6.008e-05 4.138e-05 2.257e-05 /
1124. O(7) + CH2O2(77) ⇔ OH(8) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -29.2-12.4-7.3-4.9
log10(k(10 bar)/[mole,m,s]) -29.2-12.4-7.3-4.9
Chebyshev(coeffs=[[-21.47,-0.001106,-0.0007695,-0.0004268],[24.78,0.000101,7.025e-05,3.894e-05],[-0.6256,0.0006308,0.0004386,0.0002431],[-0.1776,4.824e-06,3.376e-06,1.891e-06],[-0.07505,-7.747e-05,-5.379e-05,-2.974e-05],[-0.02612,3.141e-05,2.184e-05,1.21e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 83.53
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = 82.94
! Library reaction: Unclassified O(7)+CH2O2(77)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.147e+01 -1.106e-03 -7.695e-04 -4.268e-04 / CHEB/ 2.478e+01 1.010e-04 7.025e-05 3.894e-05 / CHEB/ -6.256e-01 6.308e-04 4.386e-04 2.431e-04 / CHEB/ -1.776e-01 4.824e-06 3.376e-06 1.891e-06 / CHEB/ -7.505e-02 -7.747e-05 -5.379e-05 -2.974e-05 / CHEB/ -2.612e-02 3.141e-05 2.184e-05 1.210e-05 /
1125. CH2O3(747) ⇔ OH(8) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -73.9-31.0-17.1-10.3
log10(k(10 bar)/[mole,m,s]) -72.9-30.0-16.1-9.3
Chebyshev(coeffs=[[-68.6,1.992,-0.005419,-0.00299],[63.05,0.006034,0.004175,0.002295],[-0.4888,0.0004841,0.0003434,0.0001965],[-0.1686,0.00039,0.0002688,0.0001468],[-0.0246,-0.0004563,-0.0003147,-0.000172],[-0.03435,0.0002725,0.0001876,0.0001023]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 198.86
S298 (cal/mol*K) = 35.99
G298 (kcal/mol) = 188.13
! Library reaction: Unclassified CH2O3(747)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -6.860e+01 1.992e+00 -5.419e-03 -2.990e-03 / CHEB/ 6.305e+01 6.034e-03 4.175e-03 2.295e-03 / CHEB/ -4.888e-01 4.841e-04 3.434e-04 1.965e-04 / CHEB/ -1.686e-01 3.900e-04 2.688e-04 1.468e-04 / CHEB/ -2.460e-02 -4.563e-04 -3.147e-04 -1.720e-04 / CHEB/ -3.435e-02 2.725e-04 1.876e-04 1.023e-04 /
1126. CH2O3(220) ⇔ OH(8) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -26.5-7.9-1.8+1.2
log10(k(10 bar)/[mole,m,s]) -25.5-6.9-0.8+2.2
Chebyshev(coeffs=[[-24.07,1.999,-0.0007817,-0.0004335],[27.24,8.14e-05,5.66e-05,3.137e-05],[-0.08592,0.0006282,0.0004368,0.0002421],[-0.01394,6.115e-06,4.271e-06,2.384e-06],[-0.02245,-7.667e-05,-5.323e-05,-2.943e-05],[-0.01772,3.22e-05,2.239e-05,1.241e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 84.09
S298 (cal/mol*K) = 21.76
G298 (kcal/mol) = 77.61
! Library reaction: Unclassified CH2O3(220)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.407e+01 1.999e+00 -7.817e-04 -4.335e-04 / CHEB/ 2.724e+01 8.140e-05 5.660e-05 3.137e-05 / CHEB/ -8.592e-02 6.282e-04 4.368e-04 2.421e-04 / CHEB/ -1.394e-02 6.115e-06 4.271e-06 2.384e-06 / CHEB/ -2.245e-02 -7.667e-05 -5.323e-05 -2.943e-05 / CHEB/ -1.772e-02 3.220e-05 2.239e-05 1.241e-05 /
1127. CH3O(26) + CH3O2(749) ⇔ CH2O2(77) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.2+7.6+7.8
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -93.93
S298 (cal/mol*K) = -5.42
G298 (kcal/mol) = -92.32
! Library reaction: Unclassified CH3O(26)+CH3O2(749)=CH2O2(77)+CH3OH(25) 3.066080e+07 1.910 0.000
1128. CH2OH(32) + CH3O2(749) ⇔ CH2O2(77) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.85
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -82.53
! Library reaction: Unclassified CH2OH(32)+CH3O2(749)=CH2O2(77)+CH3OH(25) 9.640000e+12 -0.000 0.000
1129. CH3O(26) + CH3O2(53) ⇔ CH2O2(77) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.3
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -102.97
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -101.93
! Library reaction: Unclassified CH3O(26)+CH3O2(53)=CH2O2(77)+CH3OH(25) 2.175480e+10 0.590 0.000
1130. CH2OH(32) + CH3O2(53) ⇔ CH2O2(77) + CH3OH(25) Unclassified
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.3+6.4+6.4
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -92.14
! Library reaction: Unclassified CH2OH(32)+CH3O2(53)=CH2O2(77)+CH3OH(25) 5.244800e+10 0.521 0.000
1131. S(1428) ⇔ OH(8) + CHO2(209) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -32.2-10.8-3.5+0.2
log10(k(10 bar)/[mole,m,s]) -31.2-9.8-2.5+1.2
Chebyshev(coeffs=[[-29.33,1.999,-0.0007803,-0.0004328],[31.59,7.069e-05,4.914e-05,2.723e-05],[0.01905,0.0006267,0.0004357,0.0002415],[0.09104,6.407e-06,4.473e-06,2.496e-06],[0.03713,-7.646e-05,-5.309e-05,-2.935e-05],[0.002949,3.219e-05,2.238e-05,1.241e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 98.95
S298 (cal/mol*K) = 32.58
G298 (kcal/mol) = 89.24
! Library reaction: Unclassified S(1428)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.933e+01 1.999e+00 -7.803e-04 -4.328e-04 / CHEB/ 3.159e+01 7.069e-05 4.914e-05 2.723e-05 / CHEB/ 1.905e-02 6.267e-04 4.357e-04 2.415e-04 / CHEB/ 9.104e-02 6.407e-06 4.473e-06 2.496e-06 / CHEB/ 3.713e-02 -7.646e-05 -5.309e-05 -2.935e-05 / CHEB/ 2.949e-03 3.219e-05 2.238e-05 1.241e-05 /
1132. OH(8) + CO3(1196) ⇔ HO2(12) + CO2(15) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +6.0+6.1+6.1+6.1
log10(k(10 bar)/[mole,m,s]) +5.7+6.0+6.0+6.0
Chebyshev(coeffs=[[11.79,-0.468,-0.2283,-0.05517],[0.2278,0.3072,0.1149,-0.002796],[-0.01802,-0.003135,0.01637,0.01699],[-0.02041,0.009898,0.005822,0.003814],[-0.001582,0.02607,0.01189,0.001812],[0.003298,0.01976,0.01016,0.002516]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = -62.08
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = -62.26
! Library reaction: Unclassified OH(8)+CO3(1196)(+M)=HO2(12)+CO2(15)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 1.179e+01 -4.680e-01 -2.283e-01 -5.517e-02 / CHEB/ 2.278e-01 3.072e-01 1.149e-01 -2.796e-03 / CHEB/ -1.802e-02 -3.135e-03 1.637e-02 1.699e-02 / CHEB/ -2.041e-02 9.898e-03 5.822e-03 3.814e-03 / CHEB/ -1.582e-03 2.607e-02 1.189e-02 1.812e-03 / CHEB/ 3.298e-03 1.976e-02 1.016e-02 2.516e-03 / DUPLICATE
1133. OH(8) + CO3(1196) ⇔ OH(8) + CO3(268) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -3.1+2.6+4.4+5.3
log10(k(10 bar)/[mole,m,s]) -3.2+2.6+4.4+5.3
Chebyshev(coeffs=[[3.539,-0.08038,-0.05324,-0.02712],[8.364,0.02725,0.01786,0.008919],[-0.06044,-0.003022,-0.001608,-0.0004525],[-0.03771,0.005274,0.003414,0.001665],[-0.02097,0.01035,0.006608,0.003136],[-0.01149,0.008369,0.005312,0.002492]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 26.40
S298 (cal/mol*K) = 3.25
G298 (kcal/mol) = 25.43
! Library reaction: Unclassified OH(8)+CO3(1196)(+M)=OH(8)+CO3(268)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ 3.539e+00 -8.038e-02 -5.324e-02 -2.712e-02 / CHEB/ 8.364e+00 2.725e-02 1.786e-02 8.919e-03 / CHEB/ -6.044e-02 -3.022e-03 -1.608e-03 -4.525e-04 / CHEB/ -3.771e-02 5.274e-03 3.414e-03 1.665e-03 / CHEB/ -2.097e-02 1.035e-02 6.608e-03 3.136e-03 / CHEB/ -1.149e-02 8.369e-03 5.312e-03 2.492e-03 /
1134. OH(8) + CO3(1196) ⇔ HO2(12) + CO2(213) Unclassified
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -10.0-0.9+1.9+3.3
log10(k(10 bar)/[mole,m,s]) -10.0-0.9+1.9+3.3
Chebyshev(coeffs=[[-2.89,-0.02222,-0.01526,-0.008283],[13.19,-0.001499,-0.0009457,-0.0004366],[-0.1567,-0.00235,-0.001566,-0.000806],[-0.07532,0.002307,0.001572,0.0008426],[-0.03601,0.004594,0.003105,0.001639],[-0.01651,0.004162,0.002795,0.001459]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm'))
H298 (kcal/mol) = 42.05
S298 (cal/mol*K) = 10.55
G298 (kcal/mol) = 38.91
! Library reaction: Unclassified OH(8)+CO3(1196)(+M)=HO2(12)+CO2(213)(+M) 1.000e+00 0.000 0.000 TCHEB/ 300.000 2500.000 / PCHEB/ 0.010 98.692 / CHEB/ 6 4/ CHEB/ -2.890e+00 -2.222e-02 -1.526e-02 -8.283e-03 / CHEB/ 1.319e+01 -1.499e-03 -9.457e-04 -4.366e-04 / CHEB/ -1.567e-01 -2.350e-03 -1.566e-03 -8.060e-04 / CHEB/ -7.532e-02 2.307e-03 1.572e-03 8.426e-04 / CHEB/ -3.601e-02 4.594e-03 3.105e-03 1.639e-03 / CHEB/ -1.651e-02 4.162e-03 2.795e-03 1.459e-03 / DUPLICATE